PubChemLite - S 3226 (C17H22N6O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)/C=C(\C)/C(=O)N=C(N)N)/C=C(\C)/C(=O)N=C(N)N

InChI

InChI=1S/C17H22N6O2/c1-9-4-5-12(7-10(2)14(24)22-16(18)19)13(6-9)8-11(3)15(25)23-17(20)21/h4-8H,1-3H3,(H4,18,19,22,24)(H4,20,21,23,25)/b10-7+,11-8+

InChIKey

UEWGFTFNXDMBAM-AMMQDNIMSA-N

Compound name

(E)-N-(diaminomethylidene)-3-[2-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-4-methylphenyl]-2-methylprop-2-enamide

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]+	343.18770	187.5
[M+Na]+	365.16964	189.6
[M-H]-	341.17314	191.6
[M+NH4]+	360.21424	199.0
[M+K]+	381.14358	188.2
[M+H-H2O]+	325.17768	178.4
[M+HCOO]-	387.17862	211.3
[M+CH3COO]-	401.19427	232.7
[M+Na-2H]-	363.15509	181.4
[M]+	342.17987	180.6
[M]-	342.18097	180.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.18770

187.5

[M+Na]+

365.16964

189.6

[M-H]-

341.17314

191.6

[M+NH4]+

360.21424

199.0

[M+K]+

381.14358

188.2

[M+H-H2O]+

325.17768

178.4

[M+HCOO]-

387.17862

211.3

[M+CH3COO]-

401.19427

232.7

[M+Na-2H]-

363.15509

181.4

[M]+

342.17987

180.6

[M]-

342.18097

180.6

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

S 3226

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe