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]+ 242.04816 148.5
[M+Na]+ 264.03010 154.3
[M-H]- 240.03360 150.1
[M+NH4]+ 259.07470 163.5
[M+K]+ 280.00404 155.4
[M+H-H2O]+ 224.03814 143.5
[M+HCOO]- 286.03908 159.6
[M+CH3COO]- 300.05473 184.2
[M+Na-2H]- 262.01555 152.6
[M]+ 241.04033 144.5
[M]- 241.04143 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