CID 5743615

72548-55-1

Structural Information

Molecular Formula

C₁₁H₁₃NO₃S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCC[N+]#[C-]

InChI

InChI=1S/C11H13NO3S/c1-10-4-6-11(7-5-10)16(13,14)15-9-3-8-12-2/h4-7H,3,8-9H2,1H3

InChIKey

MXVUQONAJMUUHG-UHFFFAOYSA-N

Compound name

3-isocyanopropyl 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 239.06161 Da
Monoisotopic Mass: 1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	240.068886	162.8
[M+Na]+	262.050828	172.4
[M-H]-	238.054334	165.6
[M+NH4]+	257.095433	178.4
[M+K]+	278.024768	164.2
[M+H-H2O]+	222.058870	155.0
[M+HCOO]-	284.059811	176.7
[M+CH3COO]-	298.075461	190.8
[M+Na-2H]-	260.036276	166.9
[M]+	239.06106142	158.7
[M]-	239.06215858	158.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.