CID 3045854

61197-74-8

Structural Information

Molecular Formula
C23H21FN6O3
SMILES
CN1CCN(CC1)/C=C/2\C(=O)N3C(=N2)CN=C(C4=C3C=CC(=C4)[N+](=O)[O-])C5=CC=CC=C5F
InChI
InChI=1S/C23H21FN6O3/c1-27-8-10-28(11-9-27)14-19-23(31)29-20-7-6-15(30(32)33)12-17(20)22(25-13-21(29)26-19)16-4-2-3-5-18(16)24/h2-7,12,14H,8-11,13H2,1H3/b19-14+
InChIKey
JYMHWJZLSYFHJD-XMHGGMMESA-N
Compound name
(2E)-6-(2-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.16592 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.17320 212.1
[M+Na]+ 471.15514 218.3
[M-H]- 447.15864 217.4
[M+NH4]+ 466.19974 216.4
[M+K]+ 487.12908 210.4
[M+H-H2O]+ 431.16318 201.3
[M+HCOO]- 493.16412 222.3
[M+CH3COO]- 507.17977 226.6
[M+Na-2H]- 469.14059 212.9
[M]+ 448.16537 204.0
[M]- 448.16647 204.0
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.