CID 72375

Methyl blue free acid

Structural Information

Molecular Formula
C37H29N3O9S3
SMILES
C1=CC(=NC2=CC=C(C=C2)S(=O)(=O)O)C=CC1=C(C3=CC=C(C=C3)NC4=CC=C(C=C4)S(=O)(=O)O)C5=CC=C(C=C5)NC6=CC=C(C=C6)S(=O)(=O)O
InChI
InChI=1S/C37H29N3O9S3/c41-50(42,43)34-19-13-31(14-20-34)38-28-7-1-25(2-8-28)37(26-3-9-29(10-4-26)39-32-15-21-35(22-16-32)51(44,45)46)27-5-11-30(12-6-27)40-33-17-23-36(24-18-33)52(47,48)49/h1-24,38-39H,(H,41,42,43)(H,44,45,46)(H,47,48,49)
InChIKey
RFKJHQXSLBUONF-UHFFFAOYSA-N
Compound name
4-[4-[[4-(4-sulfoanilino)phenyl]-[4-(4-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

59
References

2770
Patents

755.10657 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.11385 247.6
[M+Na]+ 778.09579 257.7
[M+NH4]+ 773.14039 249.2
[M+K]+ 794.06973 249.1
[M-H]- 754.09929 255.2
[M+Na-2H]- 776.08124 279.8
[M]+ 755.10602 252.3
[M]- 755.10712 252.3
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