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]+ 248.10297 153.4
[M+Na]+ 270.08491 160.9
[M-H]- 246.08841 155.7
[M+NH4]+ 265.12951 170.6
[M+K]+ 286.05885 158.3
[M+H-H2O]+ 230.09295 146.6
[M+HCOO]- 292.09389 175.7
[M+CH3COO]- 306.10954 196.1
[M+Na-2H]- 268.07036 156.3
[M]+ 247.09514 153.3
[M]- 247.09624 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.