CID 3058277

74859-22-6

Structural Information

Molecular Formula
C19H18ClFN4O2
SMILES
CCNC(=O)NC1=C(C2=C(C=C1)N(C(=O)CN=C2C3=CC=CC=C3F)C)Cl
InChI
InChI=1S/C19H18ClFN4O2/c1-3-22-19(27)24-13-8-9-14-16(17(13)20)18(23-10-15(26)25(14)2)11-6-4-5-7-12(11)21/h4-9H,3,10H2,1-2H3,(H2,22,24,27)
InChIKey
IQYSJVJMWBYUOX-UHFFFAOYSA-N
Compound name
1-[6-chloro-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-3-ethylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

388.11023 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.11751 189.8
[M+Na]+ 411.09945 199.1
[M-H]- 387.10295 195.2
[M+NH4]+ 406.14405 200.3
[M+K]+ 427.07339 198.0
[M+H-H2O]+ 371.10749 179.5
[M+HCOO]- 433.10843 204.3
[M+CH3COO]- 447.12408 225.1
[M+Na-2H]- 409.08490 191.8
[M]+ 388.10968 189.0
[M]- 388.11078 189.0
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