CID 16221349

2-mercapto-5-methylbenzonitrile

Structural Information

Molecular Formula
C8H7NS
SMILES
CC1=CC(=C(C=C1)S)C#N
InChI
InChI=1S/C8H7NS/c1-6-2-3-8(10)7(4-6)5-9/h2-4,10H,1H3
InChIKey
KIUBOJIEPGCLNI-UHFFFAOYSA-N
Compound name
5-methyl-2-sulfanylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

149.02992 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.037196 131.5
[M+Na]+ 172.019138 143.6
[M-H]- 148.022644 136.4
[M+NH4]+ 167.063743 152.0
[M+K]+ 187.993078 140.6
[M+H-H2O]+ 132.027180 120.3
[M+HCOO]- 194.028121 147.8
[M+CH3COO]- 208.043771 188.5
[M+Na-2H]- 170.004586 135.3
[M]+ 149.02937142 128.9
[M]- 149.03046858 128.9
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.