CID 3058272

74858-77-8

Structural Information

Molecular Formula
C21H22ClFN4O2
SMILES
CCN(CC)C(=O)NC1=C(C2=C(C=C1)N(C(=O)CN=C2C3=CC=CC=C3F)C)Cl
InChI
InChI=1S/C21H22ClFN4O2/c1-4-27(5-2)21(29)25-15-10-11-16-18(19(15)22)20(24-12-17(28)26(16)3)13-8-6-7-9-14(13)23/h6-11H,4-5,12H2,1-3H3,(H,25,29)
InChIKey
HKNJUTISUDVCPE-UHFFFAOYSA-N
Compound name
3-[6-chloro-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-1,1-diethylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

416.14154 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.14882 197.0
[M+Na]+ 439.13076 205.6
[M-H]- 415.13426 203.4
[M+NH4]+ 434.17536 207.0
[M+K]+ 455.10470 205.4
[M+H-H2O]+ 399.13880 186.2
[M+HCOO]- 461.13974 211.4
[M+CH3COO]- 475.15539 233.5
[M+Na-2H]- 437.11621 197.5
[M]+ 416.14099 198.0
[M]- 416.14209 198.0
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