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

22
Patents

163.04558 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.052856 135.4
[M+Na]+ 186.034798 147.1
[M-H]- 162.038304 140.1
[M+NH4]+ 181.079403 155.4
[M+K]+ 202.008738 143.8
[M+H-H2O]+ 146.042840 124.0
[M+HCOO]- 208.043781 151.4
[M+CH3COO]- 222.059431 191.2
[M+Na-2H]- 184.020246 138.7
[M]+ 163.04503142 133.1
[M]- 163.04612858 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