CID 135850413

Einecs 279-311-0

Structural Information

Molecular Formula
C19H13ClN8O10S2
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC4=NC(=NC(=N4)N)Cl)O)O
InChI
InChI=1S/C19H13ClN8O10S2/c20-17-23-18(21)25-19(24-17)22-11-6-9(39(33,34)35)3-7-4-13(40(36,37)38)15(16(30)14(7)11)27-26-10-5-8(28(31)32)1-2-12(10)29/h1-6,29-30H,(H,33,34,35)(H,36,37,38)(H3,21,22,23,24,25)
InChIKey
LHEVLMRYPUXYKU-UHFFFAOYSA-N
Compound name
5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

611.98846 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.99574 196.8
[M+Na]+ 634.97768 203.2
[M+NH4]+ 630.02228 201.1
[M+K]+ 650.95162 202.2
[M-H]- 610.98118 194.6
[M+Na-2H]- 632.96313 220.3
[M]+ 611.98791 198.8
[M]- 611.98901 198.8
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

patents stripe