CID 16784234

Methyl 4-[(cyclopropylamino)methyl]benzoate hydrochloride

Structural Information

Molecular Formula
C12H15NO2
SMILES
COC(=O)C1=CC=C(C=C1)CNC2CC2
InChI
InChI=1S/C12H15NO2/c1-15-12(14)10-4-2-9(3-5-10)8-13-11-6-7-11/h2-5,11,13H,6-8H2,1H3
InChIKey
GHFXQTMLDGZHPW-UHFFFAOYSA-N
Compound name
methyl 4-[(cyclopropylamino)methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

205.11028 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.117556 143.0
[M+Na]+ 228.099498 151.2
[M-H]- 204.103004 150.6
[M+NH4]+ 223.144103 157.1
[M+K]+ 244.073438 148.3
[M+H-H2O]+ 188.107540 136.1
[M+HCOO]- 250.108481 167.9
[M+CH3COO]- 264.124131 191.2
[M+Na-2H]- 226.084946 148.7
[M]+ 205.10973142 146.3
[M]- 205.11082858 146.3
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