CID 68915728

36trh66aa6

Structural Information

Molecular Formula
C18H16FIN4OS
SMILES
C1C(CN1C(=O)C2=C(SC3=C2C=CC=N3)NC4=C(C=C(C=C4)I)F)CN
InChI
InChI=1S/C18H16FIN4OS/c19-13-6-11(20)3-4-14(13)23-17-15(12-2-1-5-22-16(12)26-17)18(25)24-8-10(7-21)9-24/h1-6,10,23H,7-9,21H2
InChIKey
DJIBEZXMCYNIQJ-UHFFFAOYSA-N
Compound name
[3-(aminomethyl)azetidin-1-yl]-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

482.00735 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.01463 191.4
[M+Na]+ 504.99657 191.5
[M-H]- 481.00007 190.5
[M+NH4]+ 500.04117 192.8
[M+K]+ 520.97051 193.9
[M+H-H2O]+ 465.00461 172.1
[M+HCOO]- 527.00555 201.3
[M+CH3COO]- 541.02120 195.9
[M+Na-2H]- 502.98202 179.2
[M]+ 482.00680 197.2
[M]- 482.00790 197.2
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

patents stripe