CID 9570663

61554-93-6

Structural Information

Molecular Formula
C17H17N5OS
SMILES
CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)CS/C(=N/N)/N
InChI
InChI=1S/C17H17N5OS/c1-11-6-2-5-9-14(11)22-15(10-24-17(18)21-19)20-13-8-4-3-7-12(13)16(22)23/h2-9H,10,19H2,1H3,(H2,18,21)
InChIKey
WDDXKIXOGHVZPC-UHFFFAOYSA-N
Compound name
[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]methyl N'-aminocarbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.1154 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.12268 177.6
[M+Na]+ 362.10462 186.5
[M-H]- 338.10812 183.4
[M+NH4]+ 357.14922 189.6
[M+K]+ 378.07856 179.7
[M+H-H2O]+ 322.11266 168.1
[M+HCOO]- 384.11360 195.8
[M+CH3COO]- 398.12925 187.8
[M+Na-2H]- 360.09007 181.5
[M]+ 339.11485 178.5
[M]- 339.11595 178.5
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.