CID 1098672

321970-01-8

Structural Information

Molecular Formula
C24H18N2O4S
SMILES
COC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3=CC=CC=C3C4=CC=CC=C4C(=O)O
InChI
InChI=1S/C24H18N2O4S/c1-30-16-12-10-15(11-13-16)21-14-31-24(25-21)26-22(27)19-8-4-2-6-17(19)18-7-3-5-9-20(18)23(28)29/h2-14H,1H3,(H,28,29)(H,25,26,27)
InChIKey
KHPMFCYQGWOTAG-UHFFFAOYSA-N
Compound name
2-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.09872 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.10600 201.4
[M+Na]+ 453.08794 207.9
[M-H]- 429.09144 212.3
[M+NH4]+ 448.13254 210.2
[M+K]+ 469.06188 201.9
[M+H-H2O]+ 413.09598 191.7
[M+HCOO]- 475.09692 218.2
[M+CH3COO]- 489.11257 210.3
[M+Na-2H]- 451.07339 199.8
[M]+ 430.09817 204.3
[M]- 430.09927 204.3
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

No patent data available for this compound.