CID 146159581

71033-21-1

Structural Information

Molecular Formula
C28H20N4O6S4
SMILES
CC1=CC2=C(C(=C1)S(=O)(=O)O)N=C(S2)C3=CC=C(C=C3)N=NC4=CC=C(C=C4)C5=NC6=C(S5)C=C(C=C6S(=O)(=O)O)C
InChI
InChI=1S/C28H20N4O6S4/c1-15-11-21-25(23(13-15)41(33,34)35)29-27(39-21)17-3-7-19(8-4-17)31-32-20-9-5-18(6-10-20)28-30-26-22(40-28)12-16(2)14-24(26)42(36,37)38/h3-14H,1-2H3,(H,33,34,35)(H,36,37,38)
InChIKey
RYLXCBBBTFWINR-UHFFFAOYSA-N
Compound name
6-methyl-2-[4-[[4-(6-methyl-4-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]phenyl]-1,3-benzothiazole-4-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

636.02655 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.03383 249.6
[M+Na]+ 659.01577 260.9
[M-H]- 635.01927 260.0
[M+NH4]+ 654.06037 254.1
[M+K]+ 674.98971 252.0
[M+H-H2O]+ 619.02381 245.3
[M+HCOO]- 681.02475 253.6
[M+CH3COO]- 695.04040 255.0
[M+Na-2H]- 657.00122 258.2
[M]+ 636.02600 257.6
[M]- 636.02710 257.6
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

No patent data available for this compound.