CID 3058270

74858-75-6

Structural Information

Molecular Formula
C18H16ClFN4O2
SMILES
CNC(=O)NC1=C(C2=C(C=C1)N(C(=O)CN=C2C3=CC=CC=C3F)C)Cl
InChI
InChI=1S/C18H16ClFN4O2/c1-21-18(26)23-12-7-8-13-15(16(12)19)17(22-9-14(25)24(13)2)10-5-3-4-6-11(10)20/h3-8H,9H2,1-2H3,(H2,21,23,26)
InChIKey
DHLQRCBQQCMEDF-UHFFFAOYSA-N
Compound name
1-[6-chloro-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-3-methylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

374.09457 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.10185 185.4
[M+Na]+ 397.08379 195.2
[M-H]- 373.08729 191.0
[M+NH4]+ 392.12839 196.5
[M+K]+ 413.05773 194.3
[M+H-H2O]+ 357.09183 175.3
[M+HCOO]- 419.09277 200.3
[M+CH3COO]- 433.10842 195.2
[M+Na-2H]- 395.06924 188.0
[M]+ 374.09402 184.4
[M]- 374.09512 184.4
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