CID 71495016

1375960-13-6

Structural Information

Molecular Formula
C14H16FNO3S
SMILES
C#CCCCC(=O)NCCC1=CC=C(C=C1)S(=O)(=O)F
InChI
InChI=1S/C14H16FNO3S/c1-2-3-4-5-14(17)16-11-10-12-6-8-13(9-7-12)20(15,18)19/h1,6-9H,3-5,10-11H2,(H,16,17)
InChIKey
HWSJGTCAHFQVSV-UHFFFAOYSA-N
Compound name
4-[2-(hex-5-ynoylamino)ethyl]benzenesulfonyl fluoride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.0835 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.09078 172.3
[M+Na]+ 320.07272 180.9
[M-H]- 296.07622 173.2
[M+NH4]+ 315.11732 185.9
[M+K]+ 336.04666 176.1
[M+H-H2O]+ 280.08076 158.9
[M+HCOO]- 342.08170 183.2
[M+CH3COO]- 356.09735 207.3
[M+Na-2H]- 318.05817 172.3
[M]+ 297.08295 169.1
[M]- 297.08405 169.1
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.