CID 57430093

639863-75-5

Structural Information

Molecular Formula
C12H15NO2
SMILES
CC(C)COC1=CC=C(C=C1)CN=C=O
InChI
InChI=1S/C12H15NO2/c1-10(2)8-15-12-5-3-11(4-6-12)7-13-9-14/h3-6,10H,7-8H2,1-2H3
InChIKey
BPILZXNFTZZYJJ-UHFFFAOYSA-N
Compound name
1-(isocyanatomethyl)-4-(2-methylpropoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

219
Patents

205.11028 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.117556 145.3
[M+Na]+ 228.099498 152.2
[M-H]- 204.103004 150.2
[M+NH4]+ 223.144103 164.8
[M+K]+ 244.073438 150.8
[M+H-H2O]+ 188.107540 138.6
[M+HCOO]- 250.108481 171.3
[M+CH3COO]- 264.124131 191.5
[M+Na-2H]- 226.084946 150.8
[M]+ 205.10973142 148.6
[M]- 205.11082858 148.6
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