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]+ 417.14882 198.4
[M+Na]+ 439.13076 206.8
[M-H]- 415.13426 203.4
[M+NH4]+ 434.17536 207.8
[M+K]+ 455.10470 205.4
[M+H-H2O]+ 399.13880 187.6
[M+HCOO]- 461.13974 212.2
[M+CH3COO]- 475.15539 230.6
[M+Na-2H]- 437.11621 199.4
[M]+ 416.14099 198.2
[M]- 416.14209 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