CID 11789078

Tosylmethylisocyanate

Structural Information

Molecular Formula
C9H9NO3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)CN=C=O
InChI
InChI=1S/C9H9NO3S/c1-8-2-4-9(5-3-8)14(12,13)7-10-6-11/h2-5H,7H2,1H3
InChIKey
IAYSDKUKIIYRRA-UHFFFAOYSA-N
Compound name
1-(isocyanatomethylsulfonyl)-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

727
Patents

211.03032 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.03760 144.8
[M+Na]+ 234.01954 156.1
[M+NH4]+ 229.06414 152.1
[M+K]+ 249.99348 148.6
[M-H]- 210.02304 146.0
[M+Na-2H]- 232.00499 150.7
[M]+ 211.02977 147.0
[M]- 211.03087 147.0
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