CID 14950093

4-(tert-butylsulfanyl)benzonitrile

Structural Information

Molecular Formula
C11H13NS
SMILES
CC(C)(C)SC1=CC=C(C=C1)C#N
InChI
InChI=1S/C11H13NS/c1-11(2,3)13-10-6-4-9(8-12)5-7-10/h4-7H,1-3H3
InChIKey
CJZBMYCTJNARBE-UHFFFAOYSA-N
Compound name
4-tert-butylsulfanylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

191.07687 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.08415 148.3
[M+Na]+ 214.06609 158.8
[M-H]- 190.06959 152.7
[M+NH4]+ 209.11069 167.2
[M+K]+ 230.04003 155.5
[M+H-H2O]+ 174.07413 136.7
[M+HCOO]- 236.07507 162.4
[M+CH3COO]- 250.09072 195.3
[M+Na-2H]- 212.05154 151.5
[M]+ 191.07632 145.8
[M]- 191.07742 145.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe