CID 111631

Einecs 272-414-1

Structural Information

Molecular Formula
C16H17NO10S2
SMILES
C1=CC(=C(C=C1S(=O)(=O)O)CN(CC2=C(C=CC(=C2)S(=O)(=O)O)O)CC(=O)O)O
InChI
InChI=1S/C16H17NO10S2/c18-14-3-1-12(28(22,23)24)5-10(14)7-17(9-16(20)21)8-11-6-13(29(25,26)27)2-4-15(11)19/h1-6,18-19H,7-9H2,(H,20,21)(H,22,23,24)(H,25,26,27)
InChIKey
SKGFCZLCWQDEPI-UHFFFAOYSA-N
Compound name
2-[bis[(2-hydroxy-5-sulfophenyl)methyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

38
Patents

447.0294 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.03668 193.6
[M+Na]+ 470.01862 198.9
[M+NH4]+ 465.06322 194.3
[M+K]+ 485.99256 196.8
[M-H]- 446.02212 190.1
[M+Na-2H]- 468.00407 195.0
[M]+ 447.02885 193.6
[M]- 447.02995 193.6
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