CID 75659

Hexyl isocyanate

Structural Information

Molecular Formula
C7H13NO
SMILES
CCCCCCN=C=O
InChI
InChI=1S/C7H13NO/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3
InChIKey
ANJPRQPHZGHVQB-UHFFFAOYSA-N
Compound name
1-isocyanatohexane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

9573
Patents

127.09972 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.10700 126.8
[M+Na]+ 150.08894 133.8
[M-H]- 126.09244 128.4
[M+NH4]+ 145.13354 149.5
[M+K]+ 166.06288 133.6
[M+H-H2O]+ 110.09698 121.7
[M+HCOO]- 172.09792 153.5
[M+CH3COO]- 186.11357 177.2
[M+Na-2H]- 148.07439 134.2
[M]+ 127.09917 129.6
[M]- 127.10027 129.6
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