CID 203

Allantoic acid

Structural Information

Molecular Formula
C4H8N4O4
SMILES
C(C(=O)O)(NC(=O)N)NC(=O)N
InChI
InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)
InChIKey
NUCLJNSWZCHRKL-UHFFFAOYSA-N
Compound name
2,2-bis(carbamoylamino)acetic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

77
References

676
Patents

176.05455 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.06183 134.4
[M+Na]+ 199.04377 138.3
[M-H]- 175.04727 132.6
[M+NH4]+ 194.08837 151.2
[M+K]+ 215.01771 139.4
[M+H-H2O]+ 159.05181 127.8
[M+HCOO]- 221.05275 157.5
[M+CH3COO]- 235.06840 186.3
[M+Na-2H]- 197.02922 135.5
[M]+ 176.05400 128.4
[M]- 176.05510 128.4
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.