CID 2778332

3-[(2-aminophenyl)sulfanyl]propanenitrile

Structural Information

Molecular Formula
C9H10N2S
SMILES
C1=CC=C(C(=C1)N)SCCC#N
InChI
InChI=1S/C9H10N2S/c10-6-3-7-12-9-5-2-1-4-8(9)11/h1-2,4-5H,3,7,11H2
InChIKey
QPVYTARWIXLUFZ-UHFFFAOYSA-N
Compound name
3-(2-aminophenyl)sulfanylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

178.05647 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.06375 141.3
[M+Na]+ 201.04569 151.3
[M-H]- 177.04919 144.9
[M+NH4]+ 196.09029 159.8
[M+K]+ 217.01963 147.6
[M+H-H2O]+ 161.05373 129.1
[M+HCOO]- 223.05467 157.5
[M+CH3COO]- 237.07032 193.9
[M+Na-2H]- 199.03114 144.5
[M]+ 178.05592 137.0
[M]- 178.05702 137.0
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