CID 5743615

3-isocyanopropyl toluene-p-sulphonate

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
1
Annotation Hits

0
References

0
Patents

239.06161 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.06889 162.8
[M+Na]+ 262.05083 172.4
[M-H]- 238.05433 165.6
[M+NH4]+ 257.09543 178.4
[M+K]+ 278.02477 164.2
[M+H-H2O]+ 222.05887 155.0
[M+HCOO]- 284.05981 176.7
[M+CH3COO]- 298.07546 190.8
[M+Na-2H]- 260.03628 166.9
[M]+ 239.06106 158.7
[M]- 239.06216 158.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.