CID 28299288

1-ethyl-4-(isocyanatomethyl)benzene

Structural Information

Molecular Formula
C10H11NO
SMILES
CCC1=CC=C(C=C1)CN=C=O
InChI
InChI=1S/C10H11NO/c1-2-9-3-5-10(6-4-9)7-11-8-12/h3-6H,2,7H2,1H3
InChIKey
HVJNCBQCVDQHAS-UHFFFAOYSA-N
Compound name
1-ethyl-4-(isocyanatomethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

79
Patents

161.08406 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.091336 132.2
[M+Na]+ 184.073278 140.3
[M-H]- 160.076784 137.4
[M+NH4]+ 179.117883 153.6
[M+K]+ 200.047218 138.4
[M+H-H2O]+ 144.081320 126.1
[M+HCOO]- 206.082261 159.6
[M+CH3COO]- 220.097911 182.5
[M+Na-2H]- 182.058726 140.1
[M]+ 161.08351142 134.0
[M]- 161.08460858 134.0
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