CID 3021262

Cm 40498

Structural Information

Molecular Formula
C19H18ClN5O2
SMILES
CN1CCN(CC1)C2=NC3=C(C=C(C=C3)[N+](=O)[O-])C(=N2)C4=CC=CC=C4Cl
InChI
InChI=1S/C19H18ClN5O2/c1-23-8-10-24(11-9-23)19-21-17-7-6-13(25(26)27)12-15(17)18(22-19)14-4-2-3-5-16(14)20/h2-7,12H,8-11H2,1H3
InChIKey
PWPGORNWTQIITN-UHFFFAOYSA-N
Compound name
4-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-nitroquinazoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

383.1149 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.12218 190.9
[M+Na]+ 406.10412 197.0
[M-H]- 382.10762 195.0
[M+NH4]+ 401.14872 197.1
[M+K]+ 422.07806 185.6
[M+H-H2O]+ 366.11216 182.3
[M+HCOO]- 428.11310 200.4
[M+CH3COO]- 442.12875 213.8
[M+Na-2H]- 404.08957 196.3
[M]+ 383.11435 187.6
[M]- 383.11545 187.6
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

patents stripe