CID 2769184

5-amino-2-(methylsulfanyl)benzonitrile

Structural Information

Molecular Formula
C8H8N2S
SMILES
CSC1=C(C=C(C=C1)N)C#N
InChI
InChI=1S/C8H8N2S/c1-11-8-3-2-7(10)4-6(8)5-9/h2-4H,10H2,1H3
InChIKey
MISXQBNGUWSXCT-UHFFFAOYSA-N
Compound name
5-amino-2-methylsulfanylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

164.04082 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.048096 137.4
[M+Na]+ 187.030038 148.5
[M-H]- 163.033544 141.5
[M+NH4]+ 182.074643 156.6
[M+K]+ 203.003978 145.1
[M+H-H2O]+ 147.038080 125.6
[M+HCOO]- 209.039021 153.8
[M+CH3COO]- 223.054671 192.1
[M+Na-2H]- 185.015486 140.3
[M]+ 164.04027142 133.1
[M]- 164.04136858 133.1
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

patents stripe