CID 166119

Reactive brown 2

Structural Information

Molecular Formula
C31H24ClN9O12S4
SMILES
CC1=CC(=C(C=C1N=NC2=C(C=CC3=C2C=C(C=C3S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C)N=NC4=C5C=C(C=CC5=C(C=C4)NC6=NC(=NC(=N6)N)Cl)S(=O)(=O)O
InChI
InChI=1S/C31H24ClN9O12S4/c1-14-10-25(40-41-28-21-12-17(55(45,46)47)13-27(57(51,52)53)19(21)5-8-26(28)56(48,49)50)15(2)9-24(14)39-38-23-7-6-22(34-31-36-29(32)35-30(33)37-31)18-4-3-16(11-20(18)23)54(42,43)44/h3-13H,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H3,33,34,35,36,37)
InChIKey
DPKBPTNQYASJMZ-UHFFFAOYSA-N
Compound name
5-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-7-sulfonaphthalen-1-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

184
Patents

877.0116 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 878.01888 257.4
[M+Na]+ 900.00082 272.3
[M-H]- 876.00432 258.8
[M+NH4]+ 895.04542 263.9
[M+K]+ 915.97476 256.0
[M+H-H2O]+ 860.00886 244.8
[M+HCOO]- 922.00980 264.9
[M+CH3COO]- 936.02545 267.7
[M+Na-2H]- 897.98627 276.9
[M]+ 877.01105 299.7
[M]- 877.01215 299.7
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.