99504-84-4 (C19H14Cl2N4OS)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC2=C1C3=C(S2)C(=O)N(C(=N3)C)/N=C/C4=CC(=C(C=C4)Cl)Cl)C

InChI

InChI=1S/C19H14Cl2N4OS/c1-9-6-10(2)23-18-15(9)16-17(27-18)19(26)25(11(3)24-16)22-8-12-4-5-13(20)14(21)7-12/h4-8H,1-3H3/b22-8+

InChIKey

RAQDZOJKWSIEEE-GZIVZEMBSA-N

Compound name

5-[(E)-(3,4-dichlorophenyl)methylideneamino]-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	417.033826	197.2
[M+Na]+	439.015768	213.4
[M-H]-	415.019274	204.4
[M+NH4]+	434.060373	211.2
[M+K]+	454.989708	204.5
[M+H-H2O]+	399.023810	189.1
[M+HCOO]-	461.024751	205.6
[M+CH3COO]-	475.040401	208.5
[M+Na-2H]-	437.001216	197.7
[M]+	416.02600142	208.8
[M]-	416.02709858	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.033826

197.2

[M+Na]+

439.015768

213.4

[M-H]-

415.019274

204.4

[M+NH4]+

434.060373

211.2

[M+K]+

454.989708

204.5

[M+H-H2O]+

399.023810

189.1

[M+HCOO]-

461.024751

205.6

[M+CH3COO]-

475.040401

208.5

[M+Na-2H]-

437.001216

197.7

[M]+

416.02600142

208.8

[M]-

416.02709858

208.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

99504-84-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe