CID 12991541

2-methyltryptophan zwitterion

Structural Information

Molecular Formula
C12H14N2O2
SMILES
CC1=C(C2=CC=CC=C2N1)C[C@@H](C(=O)O)N
InChI
InChI=1S/C12H14N2O2/c1-7-9(6-10(13)12(15)16)8-4-2-3-5-11(8)14-7/h2-5,10,14H,6,13H2,1H3,(H,15,16)/t10-/m0/s1
InChIKey
BXJSOEWOQDVGJW-JTQLQIEISA-N
Compound name
(2S)-2-amino-3-(2-methyl-1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

814
Patents

218.10553 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.11281 148.2
[M+Na]+ 241.09475 156.4
[M-H]- 217.09825 149.0
[M+NH4]+ 236.13935 166.5
[M+K]+ 257.06869 152.2
[M+H-H2O]+ 201.10279 142.1
[M+HCOO]- 263.10373 168.5
[M+CH3COO]- 277.11938 186.7
[M+Na-2H]- 239.08020 151.1
[M]+ 218.10498 146.9
[M]- 218.10608 146.9
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