CID 3058274

74858-79-0

Structural Information

Molecular Formula
C19H18ClFN4O3
SMILES
CN1C(=O)CN=C(C2=C1C=CC(=C2Cl)NC(=O)NCCO)C3=CC=CC=C3F
InChI
InChI=1S/C19H18ClFN4O3/c1-25-14-7-6-13(24-19(28)22-8-9-26)17(20)16(14)18(23-10-15(25)27)11-4-2-3-5-12(11)21/h2-7,26H,8-10H2,1H3,(H2,22,24,28)
InChIKey
IYQZZTBZUFAZIB-UHFFFAOYSA-N
Compound name
1-[6-chloro-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-3-(2-hydroxyethyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

404.10513 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.11241 192.4
[M+Na]+ 427.09435 201.0
[M-H]- 403.09785 196.6
[M+NH4]+ 422.13895 201.5
[M+K]+ 443.06829 200.3
[M+H-H2O]+ 387.10239 182.2
[M+HCOO]- 449.10333 205.7
[M+CH3COO]- 463.11898 225.1
[M+Na-2H]- 425.07980 194.2
[M]+ 404.10458 191.3
[M]- 404.10568 191.3
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