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

46
Patents

231.16231 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.16959 155.4
[M+Na]+ 254.15153 161.4
[M-H]- 230.15503 159.7
[M+NH4]+ 249.19613 174.0
[M+K]+ 270.12547 158.2
[M+H-H2O]+ 214.15957 148.3
[M+HCOO]- 276.16051 181.2
[M+CH3COO]- 290.17616 197.8
[M+Na-2H]- 252.13698 160.5
[M]+ 231.16176 159.1
[M]- 231.16286 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