CID 2808489

Mls000851520

Structural Information

Molecular Formula
C19H18F3N5O2S
SMILES
CC1=CSC2=C1N=CN=C2N3CCN(CC3)C(=O)NC4=CC=C(C=C4)OC(F)(F)F
InChI
InChI=1S/C19H18F3N5O2S/c1-12-10-30-16-15(12)23-11-24-17(16)26-6-8-27(9-7-26)18(28)25-13-2-4-14(5-3-13)29-19(20,21)22/h2-5,10-11H,6-9H2,1H3,(H,25,28)
InChIKey
NJQQVASVGXHRDC-UHFFFAOYSA-N
Compound name
4-(7-methylthieno[3,2-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

437.11334 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.12062 198.2
[M+Na]+ 460.10256 206.8
[M-H]- 436.10606 200.2
[M+NH4]+ 455.14716 205.3
[M+K]+ 476.07650 199.8
[M+H-H2O]+ 420.11060 185.7
[M+HCOO]- 482.11154 205.8
[M+CH3COO]- 496.12719 205.3
[M+Na-2H]- 458.08801 198.3
[M]+ 437.11279 196.6
[M]- 437.11389 196.6
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

No patent data available for this compound.