PubChemLite - 99504-82-2 (C19H15ClN4OS)

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)C

InChI

InChI=1S/C19H15ClN4OS/c1-10-8-11(2)22-18-15(10)16-17(26-18)19(25)24(12(3)23-16)21-9-13-4-6-14(20)7-5-13/h4-9H,1-3H3/b21-9+

InChIKey

SRVJGDQUCVHAET-ZVBGSRNCSA-N

Compound name

5-[(E)-(4-chlorophenyl)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]+	383.07280	190.7
[M+Na]+	405.05474	206.2
[M-H]-	381.05824	198.5
[M+NH4]+	400.09934	205.4
[M+K]+	421.02868	197.6
[M+H-H2O]+	365.06278	182.1
[M+HCOO]-	427.06372	204.4
[M+CH3COO]-	441.07937	202.6
[M+Na-2H]-	403.04019	192.7
[M]+	382.06497	201.0
[M]-	382.06607	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.07280

190.7

[M+Na]+

405.05474

206.2

[M-H]-

381.05824

198.5

[M+NH4]+

400.09934

205.4

[M+K]+

421.02868

197.6

[M+H-H2O]+

365.06278

182.1

[M+HCOO]-

427.06372

204.4

[M+CH3COO]-

441.07937

202.6

[M+Na-2H]-

403.04019

192.7

[M]+

382.06497

201.0

[M]-

382.06607

201.0

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

99504-82-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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