CID 138341

N-heptyl isocyanate

Structural Information

Molecular Formula
C8H15NO
SMILES
CCCCCCCN=C=O
InChI
InChI=1S/C8H15NO/c1-2-3-4-5-6-7-9-8-10/h2-7H2,1H3
InChIKey
RFXBSYPBSRSQDU-UHFFFAOYSA-N
Compound name
1-isocyanatoheptane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1880
Patents

141.11537 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.122646 131.4
[M+Na]+ 164.104588 138.0
[M-H]- 140.108094 132.8
[M+NH4]+ 159.149193 153.6
[M+K]+ 180.078528 137.5
[M+H-H2O]+ 124.112630 126.1
[M+HCOO]- 186.113571 157.8
[M+CH3COO]- 200.129221 180.3
[M+Na-2H]- 162.090036 138.3
[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

literature stripe

Patent stripe

patents stripe