CID 20037178

2-methyl-4-sulfanylbenzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
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 131.5
[M+Na]+ 172.01914 143.6
[M-H]- 148.02264 136.4
[M+NH4]+ 167.06374 152.0
[M+K]+ 187.99308 140.6
[M+H-H2O]+ 132.02718 120.3
[M+HCOO]- 194.02812 147.8
[M+CH3COO]- 208.04377 188.5
[M+Na-2H]- 170.00459 135.3
[M]+ 149.02937 128.9
[M]- 149.03047 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

patents stripe