CID 67437836

3-(5-methylthiophen-2-yl)propanenitrile

Structural Information

Molecular Formula
C8H9NS
SMILES
CC1=CC=C(S1)CCC#N
InChI
InChI=1S/C8H9NS/c1-7-4-5-8(10-7)3-2-6-9/h4-5H,2-3H2,1H3
InChIKey
ZFAKEJYYIHAMFH-UHFFFAOYSA-N
Compound name
3-(5-methylthiophen-2-yl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

151.04558 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.05286 134.7
[M+Na]+ 174.03480 146.4
[M-H]- 150.03830 139.3
[M+NH4]+ 169.07940 156.6
[M+K]+ 190.00874 143.4
[M+H-H2O]+ 134.04284 123.2
[M+HCOO]- 196.04378 151.7
[M+CH3COO]- 210.05943 187.7
[M+Na-2H]- 172.02025 137.0
[M]+ 151.04503 132.7
[M]- 151.04613 132.7
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