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]+ 390.04222 182.1
[M+Na]+ 412.02416 189.8
[M-H]- 388.02766 187.3
[M+NH4]+ 407.06876 191.6
[M+K]+ 427.99810 178.7
[M+H-H2O]+ 372.03220 178.0
[M+HCOO]- 434.03314 195.4
[M+CH3COO]- 448.04879 215.3
[M+Na-2H]- 410.00961 188.5
[M]+ 389.03439 183.8
[M]- 389.03549 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.