CID 11971429

1h-1,4-diazepine, hexahydro-1-benzoyl-4-((4-chloro-3-(trifluoromethyl)phenyl)sulfonyl)-

Structural Information

Molecular Formula
C19H18ClF3N2O3S
SMILES
C1CN(CCN(C1)S(=O)(=O)C2=CC(=C(C=C2)Cl)C(F)(F)F)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C19H18ClF3N2O3S/c20-17-8-7-15(13-16(17)19(21,22)23)29(27,28)25-10-4-9-24(11-12-25)18(26)14-5-2-1-3-6-14/h1-3,5-8,13H,4,9-12H2
InChIKey
UMWDSEXQIIZMOH-UHFFFAOYSA-N
Compound name
[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.06787 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.07515 191.3
[M+Na]+ 469.05709 197.5
[M-H]- 445.06059 195.0
[M+NH4]+ 464.10169 198.2
[M+K]+ 485.03103 196.5
[M+H-H2O]+ 429.06513 179.9
[M+HCOO]- 491.06607 193.4
[M+CH3COO]- 505.08172 221.4
[M+Na-2H]- 467.04254 190.9
[M]+ 446.06732 186.2
[M]- 446.06842 186.2
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.