CID 5279152

Schembl643309

Structural Information

Molecular Formula
C20H14ClN3O3
SMILES
C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)NC(=O)C4=CC=CO4
InChI
InChI=1S/C20H14ClN3O3/c21-13-8-9-15-14(11-13)17(12-5-2-1-3-6-12)23-18(20(26)22-15)24-19(25)16-7-4-10-27-16/h1-11,18H,(H,22,26)(H,24,25)
InChIKey
IQXSNXCFOBPQGE-UHFFFAOYSA-N
Compound name
N-(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

379.07236 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.07964 189.3
[M+Na]+ 402.06158 197.9
[M-H]- 378.06508 198.2
[M+NH4]+ 397.10618 199.1
[M+K]+ 418.03552 196.3
[M+H-H2O]+ 362.06962 179.8
[M+HCOO]- 424.07056 203.2
[M+CH3COO]- 438.08621 198.8
[M+Na-2H]- 400.04703 191.5
[M]+ 379.07181 188.2
[M]- 379.07291 188.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe