CID 69396

3-methyl-1-nitrobutane

Structural Information

Molecular Formula
C5H11NO2
SMILES
CC(C)CC[N+](=O)[O-]
InChI
InChI=1S/C5H11NO2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3
InChIKey
FEJLPMVSVDSKHJ-UHFFFAOYSA-N
Compound name
3-methyl-1-nitrobutane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

308
Patents

117.07898 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 118.086256 123.7
[M+Na]+ 140.068198 130.6
[M-H]- 116.071704 124.4
[M+NH4]+ 135.112803 145.8
[M+K]+ 156.042138 127.4
[M+H-H2O]+ 100.076240 124.2
[M+HCOO]- 162.077181 148.3
[M+CH3COO]- 176.092831 166.2
[M+Na-2H]- 138.053646 130.7
[M]+ 117.07843142 123.1
[M]- 117.07952858 123.1
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