CID 46936944

4-[(isopropylamino)methyl]phenylalanine

Structural Information

Molecular Formula
C13H20N2O2
SMILES
CC(C)NCC1=CC=C(C=C1)C[C@@H](C(=O)O)N
InChI
InChI=1S/C13H20N2O2/c1-9(2)15-8-11-5-3-10(4-6-11)7-12(14)13(16)17/h3-6,9,12,15H,7-8,14H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKey
RXWNCPQKMXQDHN-LBPRGKRZSA-N
Compound name
(2S)-2-amino-3-[4-[(propan-2-ylamino)methyl]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

33
Patents

236.15248 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.159756 157.4
[M+Na]+ 259.141698 161.3
[M-H]- 235.145204 158.7
[M+NH4]+ 254.186303 173.4
[M+K]+ 275.115638 159.1
[M+H-H2O]+ 219.149740 150.6
[M+HCOO]- 281.150681 178.1
[M+CH3COO]- 295.166331 197.2
[M+Na-2H]- 257.127146 157.9
[M]+ 236.15193142 154.9
[M]- 236.15302858 154.9
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