CID 11346737

3-acetyl-2,3,4,5-tetrahydro-1h-3-benzazepine-7-sulfonyl chloride

Structural Information

Molecular Formula
C12H14ClNO3S
SMILES
CC(=O)N1CCC2=C(CC1)C=C(C=C2)S(=O)(=O)Cl
InChI
InChI=1S/C12H14ClNO3S/c1-9(15)14-6-4-10-2-3-12(18(13,16)17)8-11(10)5-7-14/h2-3,8H,4-7H2,1H3
InChIKey
HDYXOGXOWXWJHV-UHFFFAOYSA-N
Compound name
3-acetyl-1,2,4,5-tetrahydro-3-benzazepine-7-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

287.0383 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.04558 156.7
[M+Na]+ 310.02752 164.0
[M-H]- 286.03102 160.9
[M+NH4]+ 305.07212 172.6
[M+K]+ 326.00146 164.7
[M+H-H2O]+ 270.03556 151.6
[M+HCOO]- 332.03650 165.0
[M+CH3COO]- 346.05215 196.1
[M+Na-2H]- 308.01297 159.6
[M]+ 287.03775 156.8
[M]- 287.03885 156.8
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

patents stripe