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

33
Patents

141.11537 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.122646 132.1
[M+Na]+ 164.104588 138.5
[M-H]- 140.108094 133.6
[M+NH4]+ 159.149193 154.3
[M+K]+ 180.078528 138.4
[M+H-H2O]+ 124.112630 126.9
[M+HCOO]- 186.113571 157.5
[M+CH3COO]- 200.129221 181.1
[M+Na-2H]- 162.090036 137.7
[M]+ 141.11482142 134.6
[M]- 141.11591858 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