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 192.1
[M+Na]+ 470.01862 195.3
[M-H]- 446.02212 192.2
[M+NH4]+ 465.06322 197.0
[M+K]+ 485.99256 191.5
[M+H-H2O]+ 430.02666 184.7
[M+HCOO]- 492.02760 197.2
[M+CH3COO]- 506.04325 218.6
[M+Na-2H]- 468.00407 195.0
[M]+ 447.02885 196.1
[M]- 447.02995 196.1
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