CID 67063

2-(ethylamino)-5-sulfobenzoic acid

Structural Information

Molecular Formula
C9H11NO5S
SMILES
CCNC1=C(C=C(C=C1)S(=O)(=O)O)C(=O)O
InChI
InChI=1S/C9H11NO5S/c1-2-10-8-4-3-6(16(13,14)15)5-7(8)9(11)12/h3-5,10H,2H2,1H3,(H,11,12)(H,13,14,15)
InChIKey
WXUAZZARGUDIHU-UHFFFAOYSA-N
Compound name
2-(ethylamino)-5-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

118
Patents

245.0358 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.043076 148.9
[M+Na]+ 268.025018 156.4
[M-H]- 244.028524 150.3
[M+NH4]+ 263.069623 164.9
[M+K]+ 283.998958 153.3
[M+H-H2O]+ 228.033060 143.3
[M+HCOO]- 290.034001 165.0
[M+CH3COO]- 304.049651 186.7
[M+Na-2H]- 266.010466 152.1
[M]+ 245.03525142 151.0
[M]- 245.03634858 151.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe