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
2
Annotation Hits

0
References

626
Patents

173.03242 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.039696 134.0
[M+Na]+ 196.021638 139.6
[M-H]- 172.025144 131.1
[M+NH4]+ 191.066243 151.6
[M+K]+ 211.995578 139.1
[M+H-H2O]+ 156.029680 129.1
[M+HCOO]- 218.030621 153.1
[M+CH3COO]- 232.046271 176.1
[M+Na-2H]- 194.007086 134.1
[M]+ 173.03187142 131.3
[M]- 173.03296858 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