CID 5355030

Methyl maleurate

Structural Information

Molecular Formula
C6H8N2O4
SMILES
COC(=O)/C=C\C(=O)NC(=O)N
InChI
InChI=1S/C6H8N2O4/c1-12-5(10)3-2-4(9)8-6(7)11/h2-3H,1H3,(H3,7,8,9,11)/b3-2-
InChIKey
DSQHQLPYWULAMJ-IHWYPQMZSA-N
Compound name
methyl (Z)-4-(carbamoylamino)-4-oxobut-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

13
Patents

172.0484 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.055676 134.8
[M+Na]+ 195.037618 140.8
[M-H]- 171.041124 134.7
[M+NH4]+ 190.082223 153.9
[M+K]+ 211.011558 141.1
[M+H-H2O]+ 155.045660 129.1
[M+HCOO]- 217.046601 158.7
[M+CH3COO]- 231.062251 180.8
[M+Na-2H]- 193.023066 137.4
[M]+ 172.04785142 134.0
[M]- 172.04894858 134.0
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