CID 11117

Butethamine hydrochloride

Structural Information

Molecular Formula
C13H20N2O2
SMILES
CC(C)CNCCOC(=O)C1=CC=C(C=C1)N
InChI
InChI=1S/C13H20N2O2/c1-10(2)9-15-7-8-17-13(16)11-3-5-12(14)6-4-11/h3-6,10,15H,7-9,14H2,1-2H3
InChIKey
WDICTQVBXKADBP-UHFFFAOYSA-N
Compound name
2-(2-methylpropylamino)ethyl 4-aminobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2594
Patents

236.15248 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.15976 156.9
[M+Na]+ 259.14170 161.5
[M-H]- 235.14520 159.5
[M+NH4]+ 254.18630 173.7
[M+K]+ 275.11564 159.6
[M+H-H2O]+ 219.14974 149.7
[M+HCOO]- 281.15068 180.1
[M+CH3COO]- 295.16633 198.0
[M+Na-2H]- 257.12715 159.1
[M]+ 236.15193 156.8
[M]- 236.15303 156.8
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