CID 3080449

Brn 4322298

Structural Information

Molecular Formula
C12H13N3O3
SMILES
CC1=CN(C2=CC=CC=C12)C(C(=O)O)NC(=O)N
InChI
InChI=1S/C12H13N3O3/c1-7-6-15(9-5-3-2-4-8(7)9)10(11(16)17)14-12(13)18/h2-6,10H,1H3,(H,16,17)(H3,13,14,18)
InChIKey
ZEHVMDMXAUGMJK-UHFFFAOYSA-N
Compound name
2-(carbamoylamino)-2-(3-methylindol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.09569 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.102966 153.4
[M+Na]+ 270.084908 160.9
[M-H]- 246.088414 155.7
[M+NH4]+ 265.129513 170.6
[M+K]+ 286.058848 158.3
[M+H-H2O]+ 230.092950 146.6
[M+HCOO]- 292.093891 175.7
[M+CH3COO]- 306.109541 196.1
[M+Na-2H]- 268.070356 156.3
[M]+ 247.09514142 153.3
[M]- 247.09623858 153.3
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

No patent data available for this compound.