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]+ 302.095776 168.6
[M+Na]+ 324.077718 174.5
[M-H]- 300.081224 175.6
[M+NH4]+ 319.122323 183.1
[M+K]+ 340.051658 170.2
[M+H-H2O]+ 284.085760 160.0
[M+HCOO]- 346.086701 189.3
[M+CH3COO]- 360.102351 210.3
[M+Na-2H]- 322.063166 169.7
[M]+ 301.08795142 168.7
[M]- 301.08904858 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.