CID 83986

16623-25-9

Structural Information

Molecular Formula
C11H15NO2
SMILES
CCC(CC1=CC(=CC=C1)N)C(=O)O
InChI
InChI=1S/C11H15NO2/c1-2-9(11(13)14)6-8-4-3-5-10(12)7-8/h3-5,7,9H,2,6,12H2,1H3,(H,13,14)
InChIKey
ZRRVWPUAOKIETO-UHFFFAOYSA-N
Compound name
2-[(3-aminophenyl)methyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

193.11028 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.117556 144.0
[M+Na]+ 216.099498 149.9
[M-H]- 192.103004 145.7
[M+NH4]+ 211.144103 162.2
[M+K]+ 232.073438 147.6
[M+H-H2O]+ 176.107540 138.0
[M+HCOO]- 238.108481 165.4
[M+CH3COO]- 252.124131 185.1
[M+Na-2H]- 214.084946 146.5
[M]+ 193.10973142 142.2
[M]- 193.11082858 142.2
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