CID 86214

Butanoyl chloride, 2-(hexadecylsulfonyl)-3-methyl-

Structural Information

Molecular Formula
C21H41ClO3S
SMILES
CCCCCCCCCCCCCCCCS(=O)(=O)C(C(C)C)C(=O)Cl
InChI
InChI=1S/C21H41ClO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(24,25)20(19(2)3)21(22)23/h19-20H,4-18H2,1-3H3
InChIKey
YFLUGXCGZHNLKM-UHFFFAOYSA-N
Compound name
2-hexadecylsulfonyl-3-methylbutanoyl chloride
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

408.2465 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.25378 202.7
[M+Na]+ 431.23572 204.5
[M-H]- 407.23922 200.9
[M+NH4]+ 426.28032 214.9
[M+K]+ 447.20966 198.8
[M+H-H2O]+ 391.24376 196.9
[M+HCOO]- 453.24470 208.6
[M+CH3COO]- 467.26035 225.1
[M+Na-2H]- 429.22117 196.5
[M]+ 408.24595 213.4
[M]- 408.24705 213.4
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

patents stripe