CID 150833

Allophanic acid

Structural Information

Molecular Formula
C2H4N2O3
SMILES
C(=O)(N)NC(=O)O
InChI
InChI=1S/C2H4N2O3/c3-1(5)4-2(6)7/h(H,6,7)(H3,3,4,5)
InChIKey
AVWRKZWQTYIKIY-UHFFFAOYSA-N
Compound name
carbamoylcarbamic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

47
References

60693
Patents

104.022194 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 105.029470 116.6
[M+Na]+ 127.011412 123.5
[M-H]- 103.014918 115.7
[M+NH4]+ 122.056017 137.9
[M+K]+ 142.985352 124.0
[M+H-H2O]+ 87.019454 111.8
[M+HCOO]- 149.020395 140.7
[M+CH3COO]- 163.036045 166.2
[M+Na-2H]- 124.996860 121.9
[M]+ 104.02164542 113.2
[M]- 104.02274258 113.2
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