CID 86775325

Sodium 2-oxo-2,3,4,5-tetrahydro-1h-1-benzazepine-3-sulfonate

Structural Information

Molecular Formula
C10H11NO4S
SMILES
C1CC2=CC=CC=C2NC(=O)C1S(=O)(=O)O
InChI
InChI=1S/C10H11NO4S/c12-10-9(16(13,14)15)6-5-7-3-1-2-4-8(7)11-10/h1-4,9H,5-6H2,(H,11,12)(H,13,14,15)
InChIKey
FDHNMIWEFQMQHH-UHFFFAOYSA-N
Compound name
2-oxo-1,3,4,5-tetrahydro-1-benzazepine-3-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

241.04088 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.048156 148.5
[M+Na]+ 264.030098 154.3
[M-H]- 240.033604 150.1
[M+NH4]+ 259.074703 163.5
[M+K]+ 280.004038 155.4
[M+H-H2O]+ 224.038140 143.5
[M+HCOO]- 286.039081 159.6
[M+CH3COO]- 300.054731 184.2
[M+Na-2H]- 262.015546 152.6
[M]+ 241.04033142 144.5
[M]- 241.04142858 144.5
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