CID 22602615

1-(isocyanatomethyl)-2,3-dimethylbenzene

Structural Information

Molecular Formula
C10H11NO
SMILES
CC1=C(C(=CC=C1)CN=C=O)C
InChI
InChI=1S/C10H11NO/c1-8-4-3-5-10(9(8)2)6-11-7-12/h3-5H,6H2,1-2H3
InChIKey
WCQIYYUNZQWLQL-UHFFFAOYSA-N
Compound name
1-(isocyanatomethyl)-2,3-dimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

243
Patents

161.08406 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.091336 131.5
[M+Na]+ 184.073278 140.6
[M-H]- 160.076784 137.1
[M+NH4]+ 179.117883 153.3
[M+K]+ 200.047218 138.8
[M+H-H2O]+ 144.081320 125.7
[M+HCOO]- 206.082261 159.0
[M+CH3COO]- 220.097911 183.7
[M+Na-2H]- 182.058726 138.7
[M]+ 161.08351142 133.7
[M]- 161.08460858 133.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe