CID 3041149

2h-1,4-benzodiazepin-2-one, 1,3-dihydro-7-chloro-1-ethenyl-5-(2-fluorophenyl)-

Structural Information

Molecular Formula
C17H12ClFN2O
SMILES
C=CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F
InChI
InChI=1S/C17H12ClFN2O/c1-2-21-15-8-7-11(18)9-13(15)17(20-10-16(21)22)12-5-3-4-6-14(12)19/h2-9H,1,10H2
InChIKey
DBFQMJFAXMWUGL-UHFFFAOYSA-N
Compound name
7-chloro-1-ethenyl-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.06223 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.06951 167.0
[M+Na]+ 337.05145 178.2
[M-H]- 313.05495 172.0
[M+NH4]+ 332.09605 180.7
[M+K]+ 353.02539 175.2
[M+H-H2O]+ 297.05949 157.8
[M+HCOO]- 359.06043 180.9
[M+CH3COO]- 373.07608 178.2
[M+Na-2H]- 335.03690 170.8
[M]+ 314.06168 165.5
[M]- 314.06278 165.5
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.