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

5
Patents

164.04082 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.04810 137.4
[M+Na]+ 187.03004 148.5
[M-H]- 163.03354 141.5
[M+NH4]+ 182.07464 156.6
[M+K]+ 203.00398 145.1
[M+H-H2O]+ 147.03808 125.6
[M+HCOO]- 209.03902 153.8
[M+CH3COO]- 223.05467 192.1
[M+Na-2H]- 185.01549 140.3
[M]+ 164.04027 133.1
[M]- 164.04137 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