CID 24701526

Methyl 4-[(propylamino)methyl]benzoate hydrochloride

Structural Information

Molecular Formula
C12H17NO2
SMILES
CCCNCC1=CC=C(C=C1)C(=O)OC
InChI
InChI=1S/C12H17NO2/c1-3-8-13-9-10-4-6-11(7-5-10)12(14)15-2/h4-7,13H,3,8-9H2,1-2H3
InChIKey
JIXCDWAYOFIOCQ-UHFFFAOYSA-N
Compound name
methyl 4-(propylaminomethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

207.12593 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.133206 147.3
[M+Na]+ 230.115148 153.5
[M-H]- 206.118654 150.7
[M+NH4]+ 225.159753 166.1
[M+K]+ 246.089088 151.8
[M+H-H2O]+ 190.123190 140.8
[M+HCOO]- 252.124131 171.6
[M+CH3COO]- 266.139781 189.7
[M+Na-2H]- 228.100596 152.2
[M]+ 207.12538142 149.4
[M]- 207.12647858 149.4
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