CID 104405

53072-50-7

Structural Information

Molecular Formula
C21H15Cl2N4O2
SMILES
C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)[N+]4=CC=C(C=C4)C(=O)N)Cl
InChI
InChI=1S/C21H14Cl2N4O2/c22-13-5-6-17-15(11-13)18(14-3-1-2-4-16(14)23)26-20(21(29)25-17)27-9-7-12(8-10-27)19(24)28/h1-11,20H,(H2-,24,25,26,28,29)/p+1
InChIKey
IDUQUOQQJWHIHA-UHFFFAOYSA-O
Compound name
1-[7-chloro-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridin-1-ium-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.05722 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.06450 200.9
[M+Na]+ 448.04644 211.0
[M-H]- 424.04994 206.4
[M+NH4]+ 443.09104 207.5
[M+K]+ 464.02038 202.8
[M+H-H2O]+ 408.05448 191.9
[M+HCOO]- 470.05542 207.4
[M+CH3COO]- 484.07107 208.3
[M+Na-2H]- 446.03189 204.3
[M]+ 425.05667 198.1
[M]- 425.05777 198.1
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.