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

242
Patents

161.08406 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.09134 131.5
[M+Na]+ 184.07328 140.6
[M-H]- 160.07678 137.1
[M+NH4]+ 179.11788 153.3
[M+K]+ 200.04722 138.8
[M+H-H2O]+ 144.08132 125.7
[M+HCOO]- 206.08226 159.0
[M+CH3COO]- 220.09791 183.7
[M+Na-2H]- 182.05873 138.7
[M]+ 161.08351 133.7
[M]- 161.08461 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