CID 3061392

Benzoic acid, 4-((aminoiminomethyl)amino)-, 4-(methylthio)phenyl ester

Structural Information

Molecular Formula
C15H15N3O2S
SMILES
CSC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)N=C(N)N
InChI
InChI=1S/C15H15N3O2S/c1-21-13-8-6-12(7-9-13)20-14(19)10-2-4-11(5-3-10)18-15(16)17/h2-9H,1H3,(H4,16,17,18)
InChIKey
RGQPLKQCJHXIQP-UHFFFAOYSA-N
Compound name
(4-methylsulfanylphenyl) 4-(diaminomethylideneamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.0885 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.09578 168.6
[M+Na]+ 324.07772 174.5
[M-H]- 300.08122 175.6
[M+NH4]+ 319.12232 183.1
[M+K]+ 340.05166 170.2
[M+H-H2O]+ 284.08576 160.0
[M+HCOO]- 346.08670 189.3
[M+CH3COO]- 360.10235 210.3
[M+Na-2H]- 322.06317 169.7
[M]+ 301.08795 168.7
[M]- 301.08905 168.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.