CID 6022497

155637-11-9

Structural Information

Molecular Formula
C32H46FN3O5S2
SMILES
CCCCCCCCCCCCCCCCS(=O)(=O)N/N=C\1/C=C(N(C2=C1C=C(C=C2)S(=O)(=O)O)C)C3=CC=CC=C3F
InChI
InChI=1S/C32H46FN3O5S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-42(37,38)35-34-30-25-32(27-19-16-17-20-29(27)33)36(2)31-22-21-26(24-28(30)31)43(39,40)41/h16-17,19-22,24-25,35H,3-15,18,23H2,1-2H3,(H,39,40,41)/b34-30-
InChIKey
VIEDASWZGROVRI-BVNFUTIRSA-N
Compound name
(4Z)-2-(2-fluorophenyl)-4-(hexadecylsulfonylhydrazinylidene)-1-methylquinoline-6-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

635.2863 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.29358 251.8
[M+Na]+ 658.27552 253.9
[M-H]- 634.27902 253.2
[M+NH4]+ 653.32012 252.5
[M+K]+ 674.24946 244.7
[M+H-H2O]+ 618.28356 239.9
[M+HCOO]- 680.28450 257.3
[M+CH3COO]- 694.30015 267.5
[M+Na-2H]- 656.26097 252.5
[M]+ 635.28575 260.2
[M]- 635.28685 260.2
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.