CID 10150441

2-(3-((4,5,7-trifluorobenzo[d]thiazol-2-yl)methyl)-1h-pyrrolo[2,3-b]pyridin-1-yl)acetic acid

Structural Information

Molecular Formula
C17H10F3N3O2S
SMILES
C1=CC2=C(N=C1)N(C=C2CC3=NC4=C(C(=CC(=C4S3)F)F)F)CC(=O)O
InChI
InChI=1S/C17H10F3N3O2S/c18-10-5-11(19)16-15(14(10)20)22-12(26-16)4-8-6-23(7-13(24)25)17-9(8)2-1-3-21-17/h1-3,5-6H,4,7H2,(H,24,25)
InChIKey
IEVFQDJUDLCOQY-UHFFFAOYSA-N
Compound name
2-[3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

377.0446 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.05188 180.7
[M+Na]+ 400.03382 195.9
[M-H]- 376.03732 183.3
[M+NH4]+ 395.07842 195.4
[M+K]+ 416.00776 188.3
[M+H-H2O]+ 360.04186 171.6
[M+HCOO]- 422.04280 194.4
[M+CH3COO]- 436.05845 192.0
[M+Na-2H]- 398.01927 179.3
[M]+ 377.04405 186.7
[M]- 377.04515 186.7
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