CID 24688936

5-[2-(3-methylbutanamido)ethyl]thiophene-2-sulfonyl chloride

Structural Information

Molecular Formula
C11H16ClNO3S2
SMILES
CC(C)CC(=O)NCCC1=CC=C(S1)S(=O)(=O)Cl
InChI
InChI=1S/C11H16ClNO3S2/c1-8(2)7-10(14)13-6-5-9-3-4-11(17-9)18(12,15)16/h3-4,8H,5-7H2,1-2H3,(H,13,14)
InChIKey
OQTLUUPZFGTFAP-UHFFFAOYSA-N
Compound name
5-[2-(3-methylbutanoylamino)ethyl]thiophene-2-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.026 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.03328 169.2
[M+Na]+ 332.01522 176.4
[M-H]- 308.01872 172.8
[M+NH4]+ 327.05982 186.9
[M+K]+ 347.98916 171.1
[M+H-H2O]+ 292.02326 164.5
[M+HCOO]- 354.02420 176.7
[M+CH3COO]- 368.03985 200.2
[M+Na-2H]- 330.00067 167.3
[M]+ 309.02545 175.2
[M]- 309.02655 175.2
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.