CID 2733390

1-isocyanato-2-propylbenzene

Structural Information

Molecular Formula
C10H11NO
SMILES
CCCC1=CC=CC=C1N=C=O
InChI
InChI=1S/C10H11NO/c1-2-5-9-6-3-4-7-10(9)11-8-12/h3-4,6-7H,2,5H2,1H3
InChIKey
NSGTVMQTRFUUSL-UHFFFAOYSA-N
Compound name
1-isocyanato-2-propylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

164
Patents

161.08406 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.09134 132.2
[M+Na]+ 184.07328 140.3
[M-H]- 160.07678 137.4
[M+NH4]+ 179.11788 153.6
[M+K]+ 200.04722 138.4
[M+H-H2O]+ 144.08132 126.1
[M+HCOO]- 206.08226 159.6
[M+CH3COO]- 220.09791 182.5
[M+Na-2H]- 182.05873 140.1
[M]+ 161.08351 134.0
[M]- 161.08461 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