CID 741419

4800-27-5

Structural Information

Molecular Formula
C10H9NS
SMILES
CN1C(=S)C=CC2=CC=CC=C21
InChI
InChI=1S/C10H9NS/c1-11-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3
InChIKey
PBRBGUUOYSTUHP-UHFFFAOYSA-N
Compound name
1-methylquinoline-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

172
Patents

175.04558 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.05286 131.3
[M+Na]+ 198.03480 142.5
[M-H]- 174.03830 135.5
[M+NH4]+ 193.07940 152.6
[M+K]+ 214.00874 138.0
[M+H-H2O]+ 158.04284 125.5
[M+HCOO]- 220.04378 149.4
[M+CH3COO]- 234.05943 145.7
[M+Na-2H]- 196.02025 137.8
[M]+ 175.04503 133.4
[M]- 175.04613 133.4
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