CID 57692143

3,5-dimethyl-4-sulfanylbenzonitrile

Structural Information

Molecular Formula
C9H9NS
SMILES
CC1=CC(=CC(=C1S)C)C#N
InChI
InChI=1S/C9H9NS/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4,11H,1-2H3
InChIKey
DAAXFTQEAZFNEK-UHFFFAOYSA-N
Compound name
3,5-dimethyl-4-sulfanylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

163.04558 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.05286 134.7
[M+Na]+ 186.03480 147.1
[M-H]- 162.03830 139.8
[M+NH4]+ 181.07940 155.0
[M+K]+ 202.00874 144.0
[M+H-H2O]+ 146.04284 123.5
[M+HCOO]- 208.04378 150.7
[M+CH3COO]- 222.05943 192.2
[M+Na-2H]- 184.02025 137.5
[M]+ 163.04503 132.8
[M]- 163.04613 132.8
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