CID 161915

Tosylmethyl isocyanide

Structural Information

Molecular Formula
C9H9NO2S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)C[N+]#[C-]
InChI
InChI=1S/C9H9NO2S/c1-8-3-5-9(6-4-8)13(11,12)7-10-2/h3-6H,7H2,1H3
InChIKey
CFOAUYCPAUGDFF-UHFFFAOYSA-N
Compound name
1-(isocyanomethylsulfonyl)-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

24
References

12110
Patents

195.0354 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.042676 151.8
[M+Na]+ 218.024618 162.4
[M-H]- 194.028124 155.0
[M+NH4]+ 213.069223 169.2
[M+K]+ 233.998558 154.3
[M+H-H2O]+ 178.032660 144.6
[M+HCOO]- 240.033601 166.1
[M+CH3COO]- 254.049251 183.6
[M+Na-2H]- 216.010066 156.6
[M]+ 195.03485142 145.9
[M]- 195.03594858 145.9
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

patents stripe