CID 11745456

4-(butan-2-ylsulfanyl)benzonitrile

Structural Information

Molecular Formula
C11H13NS
SMILES
CCC(C)SC1=CC=C(C=C1)C#N
InChI
InChI=1S/C11H13NS/c1-3-9(2)13-11-6-4-10(8-12)5-7-11/h4-7,9H,3H2,1-2H3
InChIKey
YZHQPTUFAUXWOY-UHFFFAOYSA-N
Compound name
4-butan-2-ylsulfanylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

191.07687 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.08415 145.1
[M+Na]+ 214.06609 155.0
[M-H]- 190.06959 149.2
[M+NH4]+ 209.11069 163.7
[M+K]+ 230.04003 151.5
[M+H-H2O]+ 174.07413 133.1
[M+HCOO]- 236.07507 159.6
[M+CH3COO]- 250.09072 196.3
[M+Na-2H]- 212.05154 147.0
[M]+ 191.07632 142.5
[M]- 191.07742 142.5
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

No patent data available for this compound.