CID 166442

3-[(4-chloro-2-nitrophenyl)azo]-2-methylpyrazolo[5,1-b]quinazolin-9(1h)-one

Structural Information

Molecular Formula
C17H11ClN6O3
SMILES
CC1=C(C2=NC3=CC=CC=C3C(=O)N2N1)N=NC4=C(C=C(C=C4)Cl)[N+](=O)[O-]
InChI
InChI=1S/C17H11ClN6O3/c1-9-15(21-20-13-7-6-10(18)8-14(13)24(26)27)16-19-12-5-3-2-4-11(12)17(25)23(16)22-9/h2-8,22H,1H3
InChIKey
XJYVVHWZCYUMQY-UHFFFAOYSA-N
Compound name
3-[(4-chloro-2-nitrophenyl)diazenyl]-2-methyl-1H-pyrazolo[5,1-b]quinazolin-9-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

16
Patents

382.0581 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.06538 184.9
[M+Na]+ 405.04732 195.6
[M-H]- 381.05082 192.1
[M+NH4]+ 400.09192 196.4
[M+K]+ 421.02126 185.0
[M+H-H2O]+ 365.05536 179.1
[M+HCOO]- 427.05630 205.5
[M+CH3COO]- 441.07195 218.5
[M+Na-2H]- 403.03277 194.5
[M]+ 382.05755 189.3
[M]- 382.05865 189.3
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