CID 5279100

Schembl643088

Structural Information

Molecular Formula
C20H22N4O2
SMILES
CCN(CC)C(=O)NC1C(=O)NC2=CC=CC=C2C(=N1)C3=CC=CC=C3
InChI
InChI=1S/C20H22N4O2/c1-3-24(4-2)20(26)23-18-19(25)21-16-13-9-8-12-15(16)17(22-18)14-10-6-5-7-11-14/h5-13,18H,3-4H2,1-2H3,(H,21,25)(H,23,26)
InChIKey
YZYRCZXUVVHXJU-UHFFFAOYSA-N
Compound name
1,1-diethyl-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

25
Patents

350.1743 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.18158 184.6
[M+Na]+ 373.16352 189.1
[M-H]- 349.16702 190.5
[M+NH4]+ 368.20812 194.6
[M+K]+ 389.13746 189.7
[M+H-H2O]+ 333.17156 174.7
[M+HCOO]- 395.17250 203.0
[M+CH3COO]- 409.18815 219.3
[M+Na-2H]- 371.14897 188.1
[M]+ 350.17375 181.1
[M]- 350.17485 181.1
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