CID 3045840

Brn 0633558

Structural Information

Molecular Formula
C23H22N6O3
SMILES
CN1CCN(CC1)/C=C/2\C(=O)N3C(=N2)CN=C(C4=C3C=CC(=C4)[N+](=O)[O-])C5=CC=CC=C5
InChI
InChI=1S/C23H22N6O3/c1-26-9-11-27(12-10-26)15-19-23(30)28-20-8-7-17(29(31)32)13-18(20)22(24-14-21(28)25-19)16-5-3-2-4-6-16/h2-8,13,15H,9-12,14H2,1H3/b19-15+
InChIKey
XLARXRWJGXBUCM-XDJHFCHBSA-N
Compound name
(2E)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.17532 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.18260 209.8
[M+Na]+ 453.16454 215.1
[M-H]- 429.16804 216.0
[M+NH4]+ 448.20914 214.6
[M+K]+ 469.13848 207.6
[M+H-H2O]+ 413.17258 199.7
[M+HCOO]- 475.17352 221.0
[M+CH3COO]- 489.18917 223.1
[M+Na-2H]- 451.14999 211.6
[M]+ 430.17477 202.1
[M]- 430.17587 202.1
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

No patent data available for this compound.