CID 11789078

1-isocyanatomethanesulfonyl-4-methylbenzene

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

756
Patents

211.03032 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.037596 141.7
[M+Na]+ 234.019538 151.0
[M-H]- 210.023044 147.3
[M+NH4]+ 229.064143 161.4
[M+K]+ 249.993478 148.3
[M+H-H2O]+ 194.027580 135.7
[M+HCOO]- 256.028521 163.3
[M+CH3COO]- 270.044171 186.0
[M+Na-2H]- 232.004986 147.5
[M]+ 211.02977142 146.1
[M]- 211.03086858 146.1
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