CID 5279384

Schembl645247

Structural Information

Molecular Formula
C20H22N4O2
SMILES
CCCCNC(=O)NC1C(=O)NC2=CC=CC=C2C(=N1)C3=CC=CC=C3
InChI
InChI=1S/C20H22N4O2/c1-2-3-13-21-20(26)24-18-19(25)22-16-12-8-7-11-15(16)17(23-18)14-9-5-4-6-10-14/h4-12,18H,2-3,13H2,1H3,(H,22,25)(H2,21,24,26)
InChIKey
VQNZZMGDBURYCH-UHFFFAOYSA-N
Compound name
1-butyl-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

350.1743 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.18158 185.2
[M+Na]+ 373.16352 189.6
[M-H]- 349.16702 189.7
[M+NH4]+ 368.20812 194.6
[M+K]+ 389.13746 188.9
[M+H-H2O]+ 333.17156 175.4
[M+HCOO]- 395.17250 203.2
[M+CH3COO]- 409.18815 216.3
[M+Na-2H]- 371.14897 189.3
[M]+ 350.17375 180.6
[M]- 350.17485 180.6
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