CID 115018505

[(3-isocyanatopropoxy)methyl]benzene

Structural Information

Molecular Formula
C11H13NO2
SMILES
C1=CC=C(C=C1)COCCCN=C=O
InChI
InChI=1S/C11H13NO2/c13-10-12-7-4-8-14-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-9H2
InChIKey
MMPXNJYHPWNPCM-UHFFFAOYSA-N
Compound name
3-isocyanatopropoxymethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

191.09464 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.101916 140.5
[M+Na]+ 214.083858 147.2
[M-H]- 190.087364 145.1
[M+NH4]+ 209.128463 160.3
[M+K]+ 230.057798 145.5
[M+H-H2O]+ 174.091900 133.7
[M+HCOO]- 236.092841 167.9
[M+CH3COO]- 250.108491 186.5
[M+Na-2H]- 212.069306 148.5
[M]+ 191.09409142 143.7
[M]- 191.09518858 143.7
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

No patent data available for this compound.