CID 5329274

Nsc650933

Structural Information

Molecular Formula
C18H12N2O3
SMILES
C1=CC2=C(C=CN2)C=C1/C=C(\C#N)/C(=O)C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C18H12N2O3/c19-10-14(18(23)13-2-4-16(21)17(22)9-13)8-11-1-3-15-12(7-11)5-6-20-15/h1-9,20-22H/b14-8+
InChIKey
TWEQSBKXFOZXRA-RIYZIHGNSA-N
Compound name
(E)-2-(3,4-dihydroxybenzoyl)-3-(1H-indol-5-yl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

304.08478 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.09206 179.4
[M+Na]+ 327.07400 189.9
[M-H]- 303.07750 180.9
[M+NH4]+ 322.11860 191.7
[M+K]+ 343.04794 181.0
[M+H-H2O]+ 287.08204 165.4
[M+HCOO]- 349.08298 193.8
[M+CH3COO]- 363.09863 187.7
[M+Na-2H]- 325.05945 179.6
[M]+ 304.08423 172.9
[M]- 304.08533 172.9
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