CID 486323

6-amino-2-(3-aminophenylthio)benzenecarbonitrile

Structural Information

Molecular Formula
C13H11N3S
SMILES
C1=CC(=CC(=C1)SC2=CC=CC(=C2C#N)N)N
InChI
InChI=1S/C13H11N3S/c14-8-11-12(16)5-2-6-13(11)17-10-4-1-3-9(15)7-10/h1-7H,15-16H2
InChIKey
KFIZNSVYQUOVEE-UHFFFAOYSA-N
Compound name
2-amino-6-(3-aminophenyl)sulfanylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

241.06737 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.07465 161.8
[M+Na]+ 264.05659 172.5
[M-H]- 240.06009 167.3
[M+NH4]+ 259.10119 177.4
[M+K]+ 280.03053 166.2
[M+H-H2O]+ 224.06463 148.5
[M+HCOO]- 286.06557 178.2
[M+CH3COO]- 300.08122 172.3
[M+Na-2H]- 262.04204 163.3
[M]+ 241.06682 155.4
[M]- 241.06792 155.4
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.