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

literature stripe

Patent stripe

patents stripe