CID 6337269

C.i. reactive green 8

Structural Information

Molecular Formula
C40H28ClN11O18S5
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)S(=O)(=O)O)NC5=NC(=NC(=N5)NC6=CC(=C(C=C6)N=NC7=CC8=C(C=C(C=C8C=C7S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)N)Cl)S(=O)(=O)O)N
InChI
InChI=1S/C40H28ClN11O18S5/c41-37-48-39(45-18-5-7-23(24(11-18)46-38(43)55)51-52-26-14-22-16(10-30(26)74(65,66)67)9-19(71(56,57)58)13-29(22)73(62,63)64)50-40(49-37)47-25-12-17(6-8-28(25)72(59,60)61)44-27-15-31(75(68,69)70)34(42)33-32(27)35(53)20-3-1-2-4-21(20)36(33)54/h1-15,44H,42H2,(H3,43,46,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H2,45,47,48,49,50)
InChIKey
BTOVZOFJXVYECN-UHFFFAOYSA-N
Compound name
7-[[4-[[4-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-(carbamoylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1144.9906 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1145.9979 265.9
[M+Na]+ 1167.9798 275.2
[M+NH4]+ 1163.0244 273.0
[M+K]+ 1183.9538 273.9
[M-H]- 1143.9833 269.0
[M+Na-2H]- 1165.9653 295.2
[M]+ 1144.9901 271.8
[M]- 1144.9911 271.8
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.