CID 164656

1,4-diaminobutan-2-ol dihydrochloride

Structural Information

Molecular Formula
C4H12N2O
SMILES
C(CN)C(CN)O
InChI
InChI=1S/C4H12N2O/c5-2-1-4(7)3-6/h4,7H,1-3,5-6H2
InChIKey
HXMVNCMPQGPRLN-UHFFFAOYSA-N
Compound name
1,4-diaminobutan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

43
References

12642
Patents

104.09496 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 105.10224 122.4
[M+Na]+ 127.08418 128.1
[M-H]- 103.08768 120.5
[M+NH4]+ 122.12878 143.6
[M+K]+ 143.05812 127.5
[M+H-H2O]+ 87.092220 117.5
[M+HCOO]- 149.09316 145.3
[M+CH3COO]- 163.10881 169.7
[M+Na-2H]- 125.06963 126.9
[M]+ 104.09441 118.0
[M]- 104.09551 118.0
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