CID 6450567

Brn 5125777

Structural Information

Molecular Formula
C18H15ClFN3O
SMILES
CNC(=O)/C=C/1\CN=C(C2=C(N1)C=CC(=C2)Cl)C3=CC=CC=C3F
InChI
InChI=1S/C18H15ClFN3O/c1-21-17(24)9-12-10-22-18(13-4-2-3-5-15(13)20)14-8-11(19)6-7-16(14)23-12/h2-9,23H,10H2,1H3,(H,21,24)/b12-9+
InChIKey
JODMVMCGAIIFET-FMIVXFBMSA-N
Compound name
(2E)-2-[7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]-N-methylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.08878 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.09606 176.6
[M+Na]+ 366.07800 185.2
[M-H]- 342.08150 180.0
[M+NH4]+ 361.12260 188.0
[M+K]+ 382.05194 182.1
[M+H-H2O]+ 326.08604 167.1
[M+HCOO]- 388.08698 188.9
[M+CH3COO]- 402.10263 185.8
[M+Na-2H]- 364.06345 179.6
[M]+ 343.08823 172.2
[M]- 343.08933 172.2
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

No patent data available for this compound.