CID 3063170

100039-63-2

Structural Information

Molecular Formula
C20H15N3O3
SMILES
CC1=N/C(=C/N2C=CC3=CC=CC=C32)/C(=O)N1C4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C20H15N3O3/c1-13-21-17(12-22-11-10-14-4-2-3-5-18(14)22)19(24)23(13)16-8-6-15(7-9-16)20(25)26/h2-12H,1H3,(H,25,26)/b17-12+
InChIKey
HJWKNTSKQQKAID-SFQUDFHCSA-N
Compound name
4-[(4E)-4-(indol-1-ylmethylidene)-2-methyl-5-oxoimidazol-1-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.11133 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.11861 180.9
[M+Na]+ 368.10055 191.4
[M-H]- 344.10405 188.3
[M+NH4]+ 363.14515 194.0
[M+K]+ 384.07449 184.8
[M+H-H2O]+ 328.10859 171.8
[M+HCOO]- 390.10953 200.5
[M+CH3COO]- 404.12518 191.9
[M+Na-2H]- 366.08600 180.1
[M]+ 345.11078 183.0
[M]- 345.11188 183.0
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

No patent data available for this compound.