CID 5358660

Nsc270072

Structural Information

Molecular Formula
C31H43Cl2N3O5S2
SMILES
CCCCCCCCCCCCCCCCOC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)N/N=C\2/N(C3=C(S2)C=C(C=C3Cl)Cl)C
InChI
InChI=1S/C31H43Cl2N3O5S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-41-26-18-17-23(30(37)38)20-28(26)43(39,40)35-34-31-36(2)29-25(33)21-24(32)22-27(29)42-31/h17-18,20-22,35H,3-16,19H2,1-2H3,(H,37,38)/b34-31-
InChIKey
LHEROMPUMPHORR-NMSHJFGGSA-N
Compound name
3-[[(Z)-(4,6-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)amino]sulfamoyl]-4-hexadecoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

671.20215 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.20943 263.2
[M+Na]+ 694.19137 272.3
[M+NH4]+ 689.23597 266.4
[M+K]+ 710.16531 261.3
[M-H]- 670.19487 264.7
[M+Na-2H]- 692.17682 264.6
[M]+ 671.20160 266.2
[M]- 671.20270 266.2
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.