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]+ 128.106996 127.4
[M+Na]+ 150.088938 134.3
[M-H]- 126.092444 129.1
[M+NH4]+ 145.133543 150.2
[M+K]+ 166.062878 134.5
[M+H-H2O]+ 110.096980 122.5
[M+HCOO]- 172.097921 153.1
[M+CH3COO]- 186.113571 178.0
[M+Na-2H]- 148.074386 133.6
[M]+ 127.09917142 129.6
[M]- 127.10026858 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.