CID 3705

Indigotindisulfonic acid

Structural Information

Molecular Formula
C16H10N2O8S2
SMILES
C1=CC2=C(C=C1S(=O)(=O)O)C(=C(N2)C3=NC4=C(C3=O)C=C(C=C4)S(=O)(=O)O)O
InChI
InChI=1S/C16H10N2O8S2/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14/h1-6,17,19H,(H,21,22,23)(H,24,25,26)
InChIKey
JMEVHYCNAPFOAB-UHFFFAOYSA-N
Compound name
2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-3-oxoindole-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

1502
References

29404
Patents

421.98785 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.99513 194.7
[M+Na]+ 444.97707 206.4
[M-H]- 420.98057 197.7
[M+NH4]+ 440.02167 205.9
[M+K]+ 460.95101 200.9
[M+H-H2O]+ 404.98511 192.1
[M+HCOO]- 466.98605 201.5
[M+CH3COO]- 481.00170 210.5
[M+Na-2H]- 442.96252 199.1
[M]+ 421.98730 202.2
[M]- 421.98840 202.2
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