CID 166093

69929-13-1

Structural Information

Molecular Formula
C30H24FN9O10S3
SMILES
CC1=CC=CC=C1NC2=NC(=NC(=N2)NC3=CC(=C(C=C3)S(=O)(=O)O)N=NC4C(=NN(C4=O)C5=CC6=C(C=CC=C6S(=O)(=O)O)C(=C5)S(=O)(=O)O)C)F
InChI
InChI=1S/C30H24FN9O10S3/c1-15-6-3-4-8-21(15)33-30-35-28(31)34-29(36-30)32-17-10-11-24(52(45,46)47)22(12-17)37-38-26-16(2)39-40(27(26)41)18-13-20-19(25(14-18)53(48,49)50)7-5-9-23(20)51(42,43)44/h3-14,26H,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H2,32,33,34,35,36)
InChIKey
WOIDAJKHLTVIQX-UHFFFAOYSA-N
Compound name
3-[4-[[5-[[4-fluoro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

785.0792 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.086476 254.5
[M+Na]+ 808.068418 268.2
[M-H]- 784.071924 251.9
[M+NH4]+ 803.113023 259.1
[M+K]+ 824.042358 252.2
[M+H-H2O]+ 768.076460 238.2
[M+HCOO]- 830.077401 260.2
[M+CH3COO]- 844.093051 263.2
[M+Na-2H]- 806.053866 262.8
[M]+ 785.07865142 289.4
[M]- 785.07974858 289.4
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.