CID 71114651

Methyl 3-(n-(4-(hexylamino)-2-methoxyphenyl)sulfamoyl)thiophene-2-carboxylate

Structural Information

Molecular Formula
C19H26N2O5S2
SMILES
CCCCCCNC1=CC(=C(C=C1)NS(=O)(=O)C2=C(SC=C2)C(=O)OC)OC
InChI
InChI=1S/C19H26N2O5S2/c1-4-5-6-7-11-20-14-8-9-15(16(13-14)25-2)21-28(23,24)17-10-12-27-18(17)19(22)26-3/h8-10,12-13,20-21H,4-7,11H2,1-3H3
InChIKey
MRWCGEOYGFZZCJ-UHFFFAOYSA-N
Compound name
methyl 3-[[4-(hexylamino)-2-methoxyphenyl]sulfamoyl]thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

25
Patents

426.12833 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.135606 200.1
[M+Na]+ 449.117548 205.0
[M-H]- 425.121054 205.8
[M+NH4]+ 444.162153 211.7
[M+K]+ 465.091488 199.8
[M+H-H2O]+ 409.125590 192.2
[M+HCOO]- 471.126531 213.5
[M+CH3COO]- 485.142181 226.5
[M+Na-2H]- 447.102996 199.3
[M]+ 426.12778142 208.0
[M]- 426.12887858 208.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe