CID 3058268

74858-71-2

Structural Information

Molecular Formula
C21H21FN4O2
SMILES
CN1C(=O)CN=C(C2=C1C=CC(=C2)NC(=O)N3CCCC3)C4=CC=CC=C4F
InChI
InChI=1S/C21H21FN4O2/c1-25-18-9-8-14(24-21(28)26-10-4-5-11-26)12-16(18)20(23-13-19(25)27)15-6-2-3-7-17(15)22/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H,24,28)
InChIKey
XJKXIYHHYJLJGD-UHFFFAOYSA-N
Compound name
N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]pyrrolidine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

380.16486 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.17214 191.2
[M+Na]+ 403.15408 197.5
[M-H]- 379.15758 198.0
[M+NH4]+ 398.19868 200.7
[M+K]+ 419.12802 195.5
[M+H-H2O]+ 363.16212 179.3
[M+HCOO]- 425.16306 206.2
[M+CH3COO]- 439.17871 199.3
[M+Na-2H]- 401.13953 190.1
[M]+ 380.16431 185.2
[M]- 380.16541 185.2
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