CID 338061

Nsc358765

Structural Information

Molecular Formula
C11H11F3N2O
SMILES
CC1CC(=O)NC2=C(N1)C=CC(=C2)C(F)(F)F
InChI
InChI=1S/C11H11F3N2O/c1-6-4-10(17)16-9-5-7(11(12,13)14)2-3-8(9)15-6/h2-3,5-6,15H,4H2,1H3,(H,16,17)
InChIKey
AJZJMHJZZHQCMP-UHFFFAOYSA-N
Compound name
2-methyl-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.08235 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.08963 143.8
[M+Na]+ 267.07157 151.3
[M-H]- 243.07507 140.9
[M+NH4]+ 262.11617 157.9
[M+K]+ 283.04551 150.5
[M+H-H2O]+ 227.07961 135.4
[M+HCOO]- 289.08055 154.8
[M+CH3COO]- 303.09620 189.6
[M+Na-2H]- 265.05702 148.4
[M]+ 244.08180 133.2
[M]- 244.08290 133.2
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.