CID 10974

Isobutyl nitrate

Structural Information

Molecular Formula
C4H9NO3
SMILES
CC(C)CO[N+](=O)[O-]
InChI
InChI=1S/C4H9NO3/c1-4(2)3-8-5(6)7/h4H,3H2,1-2H3
InChIKey
LNNXFUZKZLXPOF-UHFFFAOYSA-N
Compound name
2-methylpropyl nitrate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

951
Patents

119.05824 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 120.06552 121.9
[M+Na]+ 142.04746 129.1
[M-H]- 118.05096 122.7
[M+NH4]+ 137.09206 143.8
[M+K]+ 158.02140 126.5
[M+H-H2O]+ 102.05550 122.3
[M+HCOO]- 164.05644 147.0
[M+CH3COO]- 178.07209 165.1
[M+Na-2H]- 140.03291 129.5
[M]+ 119.05769 122.2
[M]- 119.05879 122.2
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