CID 2736448

2-ethyl-6-methylphenyl isocyanate

Structural Information

Molecular Formula
C10H11NO
SMILES
CCC1=CC=CC(=C1N=C=O)C
InChI
InChI=1S/C10H11NO/c1-3-9-6-4-5-8(2)10(9)11-7-12/h4-6H,3H2,1-2H3
InChIKey
YMAVXDRFOILNKI-UHFFFAOYSA-N
Compound name
1-ethyl-2-isocyanato-3-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

248
Patents

161.08406 Da
Monoisotopic Mass

3.9
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

literature stripe

Patent stripe

patents stripe