CID 57430095

1-(isocyanatomethyl)-4-(propan-2-yloxy)benzene

Structural Information

Molecular Formula
C11H13NO2
SMILES
CC(C)OC1=CC=C(C=C1)CN=C=O
InChI
InChI=1S/C11H13NO2/c1-9(2)14-11-5-3-10(4-6-11)7-12-8-13/h3-6,9H,7H2,1-2H3
InChIKey
XZUISGAHKKKHSW-UHFFFAOYSA-N
Compound name
1-(isocyanatomethyl)-4-propan-2-yloxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

191.09464 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.10192 140.6
[M+Na]+ 214.08386 148.0
[M-H]- 190.08736 145.7
[M+NH4]+ 209.12846 160.7
[M+K]+ 230.05780 146.8
[M+H-H2O]+ 174.09190 134.1
[M+HCOO]- 236.09284 166.9
[M+CH3COO]- 250.10849 188.4
[M+Na-2H]- 212.06931 146.6
[M]+ 191.09409 143.5
[M]- 191.09519 143.5
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