CID 390158

Nsc687303

Structural Information

Molecular Formula
C14H19NO3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CC2CCCCC=O
InChI
InChI=1S/C14H19NO3S/c1-12-6-8-14(9-7-12)19(17,18)15-11-13(15)5-3-2-4-10-16/h6-10,13H,2-5,11H2,1H3
InChIKey
GSJXLMQTTRDRTE-UHFFFAOYSA-N
Compound name
5-[1-(4-methylphenyl)sulfonylaziridin-2-yl]pentanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.10855 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.11583 164.1
[M+Na]+ 304.09777 173.6
[M-H]- 280.10127 170.1
[M+NH4]+ 299.14237 174.7
[M+K]+ 320.07171 168.4
[M+H-H2O]+ 264.10581 156.5
[M+HCOO]- 326.10675 180.7
[M+CH3COO]- 340.12240 200.1
[M+Na-2H]- 302.08322 166.2
[M]+ 281.10800 171.6
[M]- 281.10910 171.6
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.