CID 334411

Chembl1904209

Structural Information

Molecular Formula
C17H14N6O2
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])CN2C=CC3=C2C=CC4=C3C(=NC(=N4)N)N
InChI
InChI=1S/C17H14N6O2/c18-16-15-12-6-7-22(9-10-2-1-3-11(8-10)23(24)25)14(12)5-4-13(15)20-17(19)21-16/h1-8H,9H2,(H4,18,19,20,21)
InChIKey
YJOZSOKLMHUGSI-UHFFFAOYSA-N
Compound name
7-[(3-nitrophenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

334.11783 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.12511 172.1
[M+Na]+ 357.10705 181.1
[M-H]- 333.11055 177.5
[M+NH4]+ 352.15165 183.7
[M+K]+ 373.08099 170.5
[M+H-H2O]+ 317.11509 166.5
[M+HCOO]- 379.11603 194.7
[M+CH3COO]- 393.13168 210.2
[M+Na-2H]- 355.09250 181.3
[M]+ 334.11728 170.8
[M]- 334.11838 170.8
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