CID 74751

Hexadecyl isocyanate

Structural Information

Molecular Formula
C17H33NO
SMILES
CCCCCCCCCCCCCCCCN=C=O
InChI
InChI=1S/C17H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17-19/h2-16H2,1H3
InChIKey
GFLXBRUGMACJLQ-UHFFFAOYSA-N
Compound name
1-isocyanatohexadecane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

2356
Patents

267.25623 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.26351 172.3
[M+Na]+ 290.24545 175.2
[M-H]- 266.24895 172.0
[M+NH4]+ 285.29005 189.5
[M+K]+ 306.21939 172.2
[M+H-H2O]+ 250.25349 165.2
[M+HCOO]- 312.25443 195.7
[M+CH3COO]- 326.27008 207.6
[M+Na-2H]- 288.23090 174.3
[M]+ 267.25568 179.0
[M]- 267.25678 179.0
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