CID 16221350

2-mercapto-3-methylbenzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

149.02992 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.03720 125.0
[M+Na]+ 172.01914 138.3
[M+NH4]+ 167.06374 131.7
[M+K]+ 187.99308 127.0
[M-H]- 148.02264 121.2
[M+Na-2H]- 170.00459 130.2
[M]+ 149.02937 125.6
[M]- 149.03047 125.6
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