CID 20094

4130-75-0

Structural Information

Molecular Formula
C22H25ClFN3O
SMILES
CCN(CC)CCCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F
InChI
InChI=1S/C22H25ClFN3O/c1-3-26(4-2)12-7-13-27-20-11-10-16(23)14-18(20)22(25-15-21(27)28)17-8-5-6-9-19(17)24/h5-6,8-11,14H,3-4,7,12-13,15H2,1-2H3
InChIKey
QVZQGCCCAYOYAK-UHFFFAOYSA-N
Compound name
7-chloro-1-[3-(diethylamino)propyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

401.16702 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.17430 194.0
[M+Na]+ 424.15624 202.2
[M-H]- 400.15974 199.5
[M+NH4]+ 419.20084 204.6
[M+K]+ 440.13018 200.2
[M+H-H2O]+ 384.16428 183.1
[M+HCOO]- 446.16522 207.6
[M+CH3COO]- 460.18087 229.3
[M+Na-2H]- 422.14169 195.1
[M]+ 401.16647 195.4
[M]- 401.16757 195.4
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

No patent data available for this compound.