CID 122077

Lintitript

Structural Information

Molecular Formula
C20H14ClN3O3S
SMILES
C1=CC=C2C(=C1)C=C(N2CC(=O)O)C(=O)NC3=NC(=CS3)C4=CC=CC=C4Cl
InChI
InChI=1S/C20H14ClN3O3S/c21-14-7-3-2-6-13(14)15-11-28-20(22-15)23-19(27)17-9-12-5-1-4-8-16(12)24(17)10-18(25)26/h1-9,11H,10H2,(H,25,26)(H,22,23,27)
InChIKey
ILNRQFBVVQUOLP-UHFFFAOYSA-N
Compound name
2-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

49
References

1974
Patents

411.04443 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.05171 194.1
[M+Na]+ 434.03365 204.6
[M-H]- 410.03715 203.1
[M+NH4]+ 429.07825 207.3
[M+K]+ 450.00759 197.7
[M+H-H2O]+ 394.04169 187.1
[M+HCOO]- 456.04263 207.2
[M+CH3COO]- 470.05828 204.6
[M+Na-2H]- 432.01910 192.7
[M]+ 411.04388 201.4
[M]- 411.04498 201.4
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