CID 5328552

Erbstatin

Structural Information

Molecular Formula
C9H9NO3
SMILES
C1=CC(=C(C=C1O)/C=C/NC=O)O
InChI
InChI=1S/C9H9NO3/c11-6-10-4-3-7-5-8(12)1-2-9(7)13/h1-6,12-13H,(H,10,11)/b4-3+
InChIKey
SIHZWGODIRRSRA-ONEGZZNKSA-N
Compound name
N-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]formamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

148
References

3606
Patents

179.05824 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.065516 135.3
[M+Na]+ 202.047458 143.3
[M-H]- 178.050964 136.7
[M+NH4]+ 197.092063 153.9
[M+K]+ 218.021398 139.9
[M+H-H2O]+ 162.055500 129.8
[M+HCOO]- 224.056441 158.9
[M+CH3COO]- 238.072091 177.1
[M+Na-2H]- 200.032906 141.4
[M]+ 179.05769142 134.2
[M]- 179.05878858 134.2
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