CID 57856606

918967-41-6

Structural Information

Molecular Formula
C9H9NS
SMILES
CC1=C(C=CC(=C1)C#N)SC
InChI
InChI=1S/C9H9NS/c1-7-5-8(6-10)3-4-9(7)11-2/h3-5H,1-2H3
InChIKey
BGEOBICMHWOYBC-UHFFFAOYSA-N
Compound name
3-methyl-4-methylsulfanylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

163.04558 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.05286 135.4
[M+Na]+ 186.03480 147.1
[M-H]- 162.03830 140.1
[M+NH4]+ 181.07940 155.4
[M+K]+ 202.00874 143.8
[M+H-H2O]+ 146.04284 124.0
[M+HCOO]- 208.04378 151.4
[M+CH3COO]- 222.05943 191.2
[M+Na-2H]- 184.02025 138.7
[M]+ 163.04503 133.1
[M]- 163.04613 133.1
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