CID 3001685

Nsc653939

Structural Information

Molecular Formula
C16H12ClN5O3S
SMILES
CC1=NC2=CC=CC=C2C(=O)N1NC(=S)NC3=C(C=C(C=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C16H12ClN5O3S/c1-9-18-12-5-3-2-4-11(12)15(23)21(9)20-16(26)19-13-7-6-10(17)8-14(13)22(24)25/h2-8H,1H3,(H2,19,20,26)
InChIKey
IGORMDMUCUBQLE-UHFFFAOYSA-N
Compound name
1-(4-chloro-2-nitrophenyl)-3-(2-methyl-4-oxoquinazolin-3-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

389.03494 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.042216 182.1
[M+Na]+ 412.024158 189.8
[M-H]- 388.027664 187.3
[M+NH4]+ 407.068763 191.6
[M+K]+ 427.998098 178.7
[M+H-H2O]+ 372.032200 178.0
[M+HCOO]- 434.033141 195.4
[M+CH3COO]- 448.048791 215.3
[M+Na-2H]- 410.009606 188.5
[M]+ 389.03439142 183.8
[M]- 389.03548858 183.8
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

No patent data available for this compound.