CID 736090

4-quinazolinethiol

Structural Information

Molecular Formula
C8H6N2S
SMILES
C1=CC=C2C(=C1)C(=S)N=CN2
InChI
InChI=1S/C8H6N2S/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)
InChIKey
TWWNPUZQYVWXJY-UHFFFAOYSA-N
Compound name
1H-quinazoline-4-thione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

402
Patents

162.02516 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.03244 127.7
[M+Na]+ 185.01438 138.5
[M-H]- 161.01788 128.9
[M+NH4]+ 180.05898 147.1
[M+K]+ 200.98832 133.3
[M+H-H2O]+ 145.02242 121.6
[M+HCOO]- 207.02336 143.6
[M+CH3COO]- 221.03901 141.1
[M+Na-2H]- 182.99983 135.5
[M]+ 162.02461 127.3
[M]- 162.02571 127.3
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