CID 135755623

Einecs 277-439-1

Structural Information

Molecular Formula
C23H14Cl2N6O10S3
SMILES
C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)NC5=NC(=NC(=N5)Cl)Cl)O
InChI
InChI=1S/C23H14Cl2N6O10S3/c24-21-27-22(25)29-23(28-21)26-15-9-11(42(33,34)35)7-10-8-17(44(39,40)41)19(20(32)18(10)15)31-30-14-5-6-16(43(36,37)38)13-4-2-1-3-12(13)14/h1-9,32H,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,26,27,28,29)
InChIKey
VBMPIRFZPNWRHW-UHFFFAOYSA-N
Compound name
5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

699.931 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.93828 234.1
[M+Na]+ 722.92022 240.5
[M-H]- 698.92372 238.1
[M+NH4]+ 717.96482 230.2
[M+K]+ 738.89416 235.8
[M+H-H2O]+ 682.92826 228.5
[M+HCOO]- 744.92920 228.1
[M+CH3COO]- 758.94485 266.5
[M+Na-2H]- 720.90567 225.3
[M]+ 699.93045 244.0
[M]- 699.93155 244.0
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.