CID 11346737

35760-18-0

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 159.3
[M+Na]+ 310.02752 169.2
[M+NH4]+ 305.07212 166.1
[M+K]+ 326.00146 163.5
[M-H]- 286.03102 159.4
[M+Na-2H]- 308.01297 163.2
[M]+ 287.03775 161.4
[M]- 287.03885 161.4
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