CID 3058271

74858-76-7

Structural Information

Molecular Formula
C21H22ClFN4O2
SMILES
CCCCNC(=O)NC1=C(C2=C(C=C1)N(C(=O)CN=C2C3=CC=CC=C3F)C)Cl
InChI
InChI=1S/C21H22ClFN4O2/c1-3-4-11-24-21(29)26-15-9-10-16-18(19(15)22)20(25-12-17(28)27(16)2)13-7-5-6-8-14(13)23/h5-10H,3-4,11-12H2,1-2H3,(H2,24,26,29)
InChIKey
XMGPWCVRDZWYEC-UHFFFAOYSA-N
Compound name
1-butyl-3-[6-chloro-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

416.14154 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.148816 198.4
[M+Na]+ 439.130758 206.8
[M-H]- 415.134264 203.4
[M+NH4]+ 434.175363 207.8
[M+K]+ 455.104698 205.4
[M+H-H2O]+ 399.138800 187.6
[M+HCOO]- 461.139741 212.2
[M+CH3COO]- 475.155391 230.6
[M+Na-2H]- 437.116206 199.4
[M]+ 416.14099142 198.2
[M]- 416.14208858 198.2
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