CID 13318290

6-methylheptyl nitrate

Structural Information

Molecular Formula
C8H17NO3
SMILES
CC(C)CCCCCO[N+](=O)[O-]
InChI
InChI=1S/C8H17NO3/c1-8(2)6-4-3-5-7-12-9(10)11/h8H,3-7H2,1-2H3
InChIKey
PWONZZKXEVZFDV-UHFFFAOYSA-N
Compound name
6-methylheptyl nitrate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1168
Patents

175.12085 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.128126 141.5
[M+Na]+ 198.110068 147.0
[M-H]- 174.113574 141.5
[M+NH4]+ 193.154673 161.1
[M+K]+ 214.084008 143.3
[M+H-H2O]+ 158.118110 141.1
[M+HCOO]- 220.119051 165.3
[M+CH3COO]- 234.134701 177.3
[M+Na-2H]- 196.095516 146.9
[M]+ 175.12030142 143.3
[M]- 175.12139858 143.3
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