CID 100343

57435-90-2

Structural Information

Molecular Formula
C14H12FN3O
SMILES
CC1=C2C(=CN1)NC(=O)CN=C2C3=CC=CC=C3F
InChI
InChI=1S/C14H12FN3O/c1-8-13-11(6-16-8)18-12(19)7-17-14(13)9-4-2-3-5-10(9)15/h2-6,16H,7H2,1H3,(H,18,19)
InChIKey
YJLHTNHNYKJEJX-UHFFFAOYSA-N
Compound name
5-(2-fluorophenyl)-6-methyl-3,7-dihydro-1H-pyrrolo[3,4-e][1,4]diazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.09644 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.10372 155.9
[M+Na]+ 280.08566 164.9
[M-H]- 256.08916 157.9
[M+NH4]+ 275.13026 169.7
[M+K]+ 296.05960 162.3
[M+H-H2O]+ 240.09370 146.6
[M+HCOO]- 302.09464 171.5
[M+CH3COO]- 316.11029 166.4
[M+Na-2H]- 278.07111 158.5
[M]+ 257.09589 149.6
[M]- 257.09699 149.6
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.