CID 131486400

L-tryptophan isonitrile

Structural Information

Molecular Formula
C12H10N2O2
SMILES
[C-]#[N+][C@@H](CC1=CNC2=CC=CC=C21)C(=O)O
InChI
InChI=1S/C12H10N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,14H,6H2,(H,15,16)/t11-/m0/s1
InChIKey
UBSZGFBFCQBSCZ-NSHDSACASA-N
Compound name
(2S)-3-(1H-indol-3-yl)-2-isocyanopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

214.07423 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.08151 156.2
[M+Na]+ 237.06345 165.5
[M-H]- 213.06695 154.9
[M+NH4]+ 232.10805 171.6
[M+K]+ 253.03739 154.6
[M+H-H2O]+ 197.07149 147.6
[M+HCOO]- 259.07243 171.5
[M+CH3COO]- 273.08808 185.0
[M+Na-2H]- 235.04890 160.4
[M]+ 214.07368 147.1
[M]- 214.07478 147.1
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

No patent data available for this compound.