CID 15944661

Cis-aconitamide

Structural Information

Molecular Formula
C6H7NO5
SMILES
C(/C(=C/C(=O)N)/C(=O)O)C(=O)O
InChI
InChI=1S/C6H7NO5/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H2,7,8)(H,9,10)(H,11,12)/b3-1-
InChIKey
HSFYUJMOAPEUPX-IWQZZHSRSA-N
Compound name
(2Z)-2-(2-amino-2-oxoethylidene)butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

173.03242 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.03970 134.0
[M+Na]+ 196.02164 139.6
[M-H]- 172.02514 131.1
[M+NH4]+ 191.06624 151.6
[M+K]+ 211.99558 139.1
[M+H-H2O]+ 156.02968 129.1
[M+HCOO]- 218.03062 153.1
[M+CH3COO]- 232.04627 176.1
[M+Na-2H]- 194.00709 134.1
[M]+ 173.03187 131.3
[M]- 173.03297 131.3
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

patents stripe