CID 7018265

(r)-2-isocyanatoheptane

Structural Information

Molecular Formula
C8H15NO
SMILES
CCCCC[C@@H](C)N=C=O
InChI
InChI=1S/C8H15NO/c1-3-4-5-6-8(2)9-7-10/h8H,3-6H2,1-2H3/t8-/m1/s1
InChIKey
PIVVYCUAIZAGPB-MRVPVSSYSA-N
Compound name
(2R)-2-isocyanatoheptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

141.11537 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.12265 132.1
[M+Na]+ 164.10459 138.5
[M-H]- 140.10809 133.6
[M+NH4]+ 159.14919 154.3
[M+K]+ 180.07853 138.4
[M+H-H2O]+ 124.11263 126.9
[M+HCOO]- 186.11357 157.5
[M+CH3COO]- 200.12922 181.1
[M+Na-2H]- 162.09004 137.7
[M]+ 141.11482 134.6
[M]- 141.11592 134.6
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

patents stripe