CID 3058264

74858-67-6

Structural Information

Molecular Formula
C18H17FN4O2
SMILES
CNC(=O)NC1=CC2=C(C=C1)N(C(=O)CN=C2C3=CC=CC=C3F)C
InChI
InChI=1S/C18H17FN4O2/c1-20-18(25)22-11-7-8-15-13(9-11)17(21-10-16(24)23(15)2)12-5-3-4-6-14(12)19/h3-9H,10H2,1-2H3,(H2,20,22,25)
InChIKey
KCWABEDMTARXGL-UHFFFAOYSA-N
Compound name
1-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-3-methylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

340.13354 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.140816 179.1
[M+Na]+ 363.122758 186.6
[M-H]- 339.126264 184.8
[M+NH4]+ 358.167363 190.2
[M+K]+ 379.096698 186.8
[M+H-H2O]+ 323.130800 168.9
[M+HCOO]- 385.131741 198.1
[M+CH3COO]- 399.147391 217.7
[M+Na-2H]- 361.108206 182.7
[M]+ 340.13299142 175.4
[M]- 340.13408858 175.4
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