CID 82280504

1-(2-isocyanatoethyl)-2,4-dimethylbenzene

Structural Information

Molecular Formula
C11H13NO
SMILES
CC1=CC(=C(C=C1)CCN=C=O)C
InChI
InChI=1S/C11H13NO/c1-9-3-4-11(10(2)7-9)5-6-12-8-13/h3-4,7H,5-6H2,1-2H3
InChIKey
GBBLIOYABQZWMZ-UHFFFAOYSA-N
Compound name
1-(2-isocyanatoethyl)-2,4-dimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

175.09972 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.10700 136.2
[M+Na]+ 198.08894 144.9
[M-H]- 174.09244 141.7
[M+NH4]+ 193.13354 157.5
[M+K]+ 214.06288 142.8
[M+H-H2O]+ 158.09698 130.2
[M+HCOO]- 220.09792 163.4
[M+CH3COO]- 234.11357 186.7
[M+Na-2H]- 196.07439 142.9
[M]+ 175.09917 138.8
[M]- 175.10027 138.8
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

No patent data available for this compound.