CID 2530

Calmagite

Structural Information

Molecular Formula
C17H14N2O5S
SMILES
CC1=CC(=C(C=C1)O)N=NC2=C(C=C(C3=CC=CC=C32)S(=O)(=O)O)O
InChI
InChI=1S/C17H14N2O5S/c1-10-6-7-14(20)13(8-10)18-19-17-12-5-3-2-4-11(12)16(9-15(17)21)25(22,23)24/h2-9,20-21H,1H3,(H,22,23,24)
InChIKey
VBRNLOQCBCPPHL-UHFFFAOYSA-N
Compound name
3-hydroxy-4-[(2-hydroxy-5-methylphenyl)diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

25
References

1224
Patents

358.06235 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.06963 178.0
[M+Na]+ 381.05157 187.1
[M-H]- 357.05507 185.1
[M+NH4]+ 376.09617 191.0
[M+K]+ 397.02551 182.4
[M+H-H2O]+ 341.05961 170.2
[M+HCOO]- 403.06055 196.1
[M+CH3COO]- 417.07620 214.7
[M+Na-2H]- 379.03702 184.2
[M]+ 358.06180 182.3
[M]- 358.06290 182.3
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