CID 124081743

T92

Structural Information

Molecular Formula
C24H25ClN6O2S
SMILES
CN1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C(C(=N3)NC4=CC=CC=C4OC(=O)[C@H]5CS5)Cl
InChI
InChI=1S/C24H25ClN6O2S/c1-30-10-12-31(13-11-30)17-8-6-16(7-9-17)27-24-26-14-18(25)22(29-24)28-19-4-2-3-5-20(19)33-23(32)21-15-34-21/h2-9,14,21H,10-13,15H2,1H3,(H2,26,27,28,29)/t21-/m1/s1
InChIKey
IIULSUWOJJXXPU-OAQYLSRUSA-N
Compound name
[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl] (2S)-thiirane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.14484 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.15212 210.7
[M+Na]+ 519.13406 217.0
[M-H]- 495.13756 219.4
[M+NH4]+ 514.17866 208.1
[M+K]+ 535.10800 208.0
[M+H-H2O]+ 479.14210 199.1
[M+HCOO]- 541.14304 218.4
[M+CH3COO]- 555.15869 215.9
[M+Na-2H]- 517.11951 210.8
[M]+ 496.14429 212.7
[M]- 496.14539 212.7
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.