CID 6450566

Brn 5113407

Structural Information

Molecular Formula
C17H13ClFN3O
SMILES
C1/C(=C\C(=O)N)/NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F
InChI
InChI=1S/C17H13ClFN3O/c18-10-5-6-15-13(7-10)17(12-3-1-2-4-14(12)19)21-9-11(22-15)8-16(20)23/h1-8,22H,9H2,(H2,20,23)/b11-8+
InChIKey
ZLLXTPLKYYAUJA-DHZHZOJOSA-N
Compound name
(2E)-2-[7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.07312 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.08040 172.2
[M+Na]+ 352.06234 181.3
[M-H]- 328.06584 175.4
[M+NH4]+ 347.10694 183.9
[M+K]+ 368.03628 178.2
[M+H-H2O]+ 312.07038 163.0
[M+HCOO]- 374.07132 184.4
[M+CH3COO]- 388.08697 181.7
[M+Na-2H]- 350.04779 174.9
[M]+ 329.07257 166.8
[M]- 329.07367 166.8
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.