CID 37259

2-chloro-2-nitro-1-butanol

Structural Information

Molecular Formula
C4H8ClNO3
SMILES
CCC(CO)([N+](=O)[O-])Cl
InChI
InChI=1S/C4H8ClNO3/c1-2-4(5,3-7)6(8)9/h7H,2-3H2,1H3
InChIKey
AWPMTIPVNAOVJU-UHFFFAOYSA-N
Compound name
2-chloro-2-nitrobutan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

153.01927 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.02655 127.7
[M+Na]+ 176.00849 135.5
[M-H]- 152.01199 127.0
[M+NH4]+ 171.05309 148.4
[M+K]+ 191.98243 129.9
[M+H-H2O]+ 136.01653 129.9
[M+HCOO]- 198.01747 146.2
[M+CH3COO]- 212.03312 165.5
[M+Na-2H]- 173.99394 136.6
[M]+ 153.01872 128.1
[M]- 153.01982 128.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe