CID 3702656

1-isocyanato-4-octylbenzene

Structural Information

Molecular Formula
C15H21NO
SMILES
CCCCCCCCC1=CC=C(C=C1)N=C=O
InChI
InChI=1S/C15H21NO/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)16-13-17/h9-12H,2-8H2,1H3
InChIKey
ZOSTXKYJDXPWKN-UHFFFAOYSA-N
Compound name
1-isocyanato-4-octylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

231.16231 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.169586 155.4
[M+Na]+ 254.151528 161.4
[M-H]- 230.155034 159.7
[M+NH4]+ 249.196133 174.0
[M+K]+ 270.125468 158.2
[M+H-H2O]+ 214.159570 148.3
[M+HCOO]- 276.160511 181.2
[M+CH3COO]- 290.176161 197.8
[M+Na-2H]- 252.136976 160.5
[M]+ 231.16176142 159.1
[M]- 231.16285858 159.1
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