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]+ 192.10192 140.5
[M+Na]+ 214.08386 147.2
[M-H]- 190.08736 145.1
[M+NH4]+ 209.12846 160.3
[M+K]+ 230.05780 145.5
[M+H-H2O]+ 174.09190 133.7
[M+HCOO]- 236.09284 167.9
[M+CH3COO]- 250.10849 186.5
[M+Na-2H]- 212.06931 148.5
[M]+ 191.09409 143.7
[M]- 191.09519 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.