CID 7018267

(r)-(-)-2-hexyl isocyanate

Structural Information

Molecular Formula
C7H13NO
SMILES
CCCC[C@@H](C)N=C=O
InChI
InChI=1S/C7H13NO/c1-3-4-5-7(2)8-6-9/h7H,3-5H2,1-2H3/t7-/m1/s1
InChIKey
JNWLFMYCGXLVJQ-SSDOTTSWSA-N
Compound name
(2R)-2-isocyanatohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

127.09972 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.10700 127.4
[M+Na]+ 150.08894 134.3
[M-H]- 126.09244 129.1
[M+NH4]+ 145.13354 150.2
[M+K]+ 166.06288 134.5
[M+H-H2O]+ 110.09698 122.5
[M+HCOO]- 172.09792 153.1
[M+CH3COO]- 186.11357 178.0
[M+Na-2H]- 148.07439 133.6
[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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.