CID 5388680

(e)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enamide

Structural Information

Molecular Formula
C10H8N2O4
SMILES
C1=C(C=C(C(=C1O)O)O)/C=C(\C#N)/C(=O)N
InChI
InChI=1S/C10H8N2O4/c11-4-6(10(12)16)1-5-2-7(13)9(15)8(14)3-5/h1-3,13-15H,(H2,12,16)/b6-1+
InChIKey
IZDSLPGXLRWXIF-LZCJLJQNSA-N
Compound name
(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

1
Patents

220.0484 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.05568 152.4
[M+Na]+ 243.03762 161.5
[M-H]- 219.04112 152.2
[M+NH4]+ 238.08222 166.6
[M+K]+ 259.01156 158.3
[M+H-H2O]+ 203.04566 140.6
[M+HCOO]- 265.04660 168.4
[M+CH3COO]- 279.06225 196.2
[M+Na-2H]- 241.02307 152.6
[M]+ 220.04785 144.4
[M]- 220.04895 144.4
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