CID 122163164

7-methoxy-1-oxo-2,3,4,5-tetrahydro-1h-2-benzazepine-8-sulfonyl chloride

Structural Information

Molecular Formula
C11H12ClNO4S
SMILES
COC1=C(C=C2C(=C1)CCCNC2=O)S(=O)(=O)Cl
InChI
InChI=1S/C11H12ClNO4S/c1-17-9-5-7-3-2-4-13-11(14)8(7)6-10(9)18(12,15)16/h5-6H,2-4H2,1H3,(H,13,14)
InChIKey
PZDONKKBAGOMRQ-UHFFFAOYSA-N
Compound name
7-methoxy-1-oxo-2,3,4,5-tetrahydro-2-benzazepine-8-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.01755 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.02483 156.6
[M+Na]+ 312.00677 164.5
[M-H]- 288.01027 159.7
[M+NH4]+ 307.05137 171.8
[M+K]+ 327.98071 165.0
[M+H-H2O]+ 272.01481 151.7
[M+HCOO]- 334.01575 164.8
[M+CH3COO]- 348.03140 194.0
[M+Na-2H]- 309.99222 160.0
[M]+ 289.01700 156.8
[M]- 289.01810 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

No patent data available for this compound.