CID 3058273

74858-78-9

Structural Information

Molecular Formula
C20H20ClFN4O2
SMILES
CCN(C)C(=O)NC1=C(C2=C(C=C1)N(C(=O)CN=C2C3=CC=CC=C3F)C)Cl
InChI
InChI=1S/C20H20ClFN4O2/c1-4-25(2)20(28)24-14-9-10-15-17(18(14)21)19(23-11-16(27)26(15)3)12-7-5-6-8-13(12)22/h5-10H,4,11H2,1-3H3,(H,24,28)
InChIKey
HVUUCJHMTUQYGY-UHFFFAOYSA-N
Compound name
3-[6-chloro-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-1-ethyl-1-methylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

402.1259 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.13318 192.6
[M+Na]+ 425.11512 201.6
[M-H]- 401.11862 199.2
[M+NH4]+ 420.15972 203.2
[M+K]+ 441.08906 201.7
[M+H-H2O]+ 385.12316 182.1
[M+HCOO]- 447.12410 207.3
[M+CH3COO]- 461.13975 230.8
[M+Na-2H]- 423.10057 193.6
[M]+ 402.12535 193.4
[M]- 402.12645 193.4
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