CID 44153849

71215-93-5

Structural Information

Molecular Formula
C9H11NO5S
SMILES
CCOC(=O)NC1=CC(=CC=C1)S(=O)(=O)O
InChI
InChI=1S/C9H11NO5S/c1-2-15-9(11)10-7-4-3-5-8(6-7)16(12,13)14/h3-6H,2H2,1H3,(H,10,11)(H,12,13,14)
InChIKey
BEYLULUSXWYPFB-UHFFFAOYSA-N
Compound name
3-(ethoxycarbonylamino)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

245.0358 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.04308 149.7
[M+Na]+ 268.02502 157.0
[M-H]- 244.02852 152.2
[M+NH4]+ 263.06962 166.3
[M+K]+ 283.99896 154.7
[M+H-H2O]+ 228.03306 143.6
[M+HCOO]- 290.03400 167.4
[M+CH3COO]- 304.04965 186.4
[M+Na-2H]- 266.01047 153.9
[M]+ 245.03525 153.1
[M]- 245.03635 153.1
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