CID 5279381

Schembl642782

Structural Information

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

24
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 186.2
[M+Na]+ 373.16352 191.1
[M-H]- 349.16702 191.2
[M+NH4]+ 368.20812 195.9
[M+K]+ 389.13746 191.1
[M+H-H2O]+ 333.17156 177.2
[M+HCOO]- 395.17250 202.7
[M+CH3COO]- 409.18815 216.1
[M+Na-2H]- 371.14897 191.2
[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

No literature data available for this compound.

Patent stripe

patents stripe