CID 737209

2362-62-1

Structural Information

Molecular Formula
C8H9NS
SMILES
CC1=CC=C(C=C1)C(=S)N
InChI
InChI=1S/C8H9NS/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H2,9,10)
InChIKey
QXYZSNGZMDVLKN-UHFFFAOYSA-N
Compound name
4-methylbenzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

367
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 128.9
[M+Na]+ 174.03480 137.1
[M-H]- 150.03830 132.6
[M+NH4]+ 169.07940 150.3
[M+K]+ 190.00874 133.7
[M+H-H2O]+ 134.04284 123.5
[M+HCOO]- 196.04378 147.9
[M+CH3COO]- 210.05943 177.3
[M+Na-2H]- 172.02025 131.7
[M]+ 151.04503 127.9
[M]- 151.04613 127.9
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