CID 61250

Pentyl nitrate

Structural Information

Molecular Formula
C5H11NO3
SMILES
CCCCCO[N+](=O)[O-]
InChI
InChI=1S/C5H11NO3/c1-2-3-4-5-9-6(7)8/h2-5H2,1H3
InChIKey
HSNWZBCBUUSSQD-UHFFFAOYSA-N
Compound name
pentyl nitrate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

90
References

5768
Patents

133.0739 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 134.08118 127.0
[M+Na]+ 156.06312 133.9
[M-H]- 132.06662 127.5
[M+NH4]+ 151.10772 148.3
[M+K]+ 172.03706 130.6
[M+H-H2O]+ 116.07116 127.0
[M+HCOO]- 178.07210 152.7
[M+CH3COO]- 192.08775 167.5
[M+Na-2H]- 154.04857 135.2
[M]+ 133.07335 128.3
[M]- 133.07445 128.3
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