CID 5279167

Schembl643111

Structural Information

Molecular Formula
C22H17N5O4
SMILES
C1=CC=C(C=C1)C2=NC(C(=O)NC3=CC=CC=C32)NC(=O)NC4=CC=CC=C4[N+](=O)[O-]
InChI
InChI=1S/C22H17N5O4/c28-21-20(26-22(29)24-17-12-6-7-13-18(17)27(30)31)25-19(14-8-2-1-3-9-14)15-10-4-5-11-16(15)23-21/h1-13,20H,(H,23,28)(H2,24,26,29)
InChIKey
UCLYQZNCJOOXEJ-UHFFFAOYSA-N
Compound name
1-(2-nitrophenyl)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

415.12805 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.13533 199.4
[M+Na]+ 438.11727 202.4
[M-H]- 414.12077 207.2
[M+NH4]+ 433.16187 204.6
[M+K]+ 454.09121 198.6
[M+H-H2O]+ 398.12531 192.4
[M+HCOO]- 460.12625 218.3
[M+CH3COO]- 474.14190 220.6
[M+Na-2H]- 436.10272 206.2
[M]+ 415.12750 192.0
[M]- 415.12860 192.0
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

patents stripe