CID 121488167

Atuveciclib

Structural Information

Molecular Formula
C18H18FN5O2S
SMILES
COC1=C(C=CC(=C1)F)C2=NC(=NC=N2)NC3=CC=CC(=C3)C[S@](=N)(=O)C
InChI
InChI=1S/C18H18FN5O2S/c1-26-16-9-13(19)6-7-15(16)17-21-11-22-18(24-17)23-14-5-3-4-12(8-14)10-27(2,20)25/h3-9,11,20H,10H2,1-2H3,(H,21,22,23,24)/t27-/m1/s1
InChIKey
ACWKGTGIJRCOOM-HHHXNRCGSA-N
Compound name
4-(4-fluoro-2-methoxyphenyl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

16
References

127
Patents

387.11652 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.12380 189.8
[M+Na]+ 410.10574 198.8
[M-H]- 386.10924 194.9
[M+NH4]+ 405.15034 197.1
[M+K]+ 426.07968 191.1
[M+H-H2O]+ 370.11378 178.1
[M+HCOO]- 432.11472 205.1
[M+CH3COO]- 446.13037 222.1
[M+Na-2H]- 408.09119 194.5
[M]+ 387.11597 191.1
[M]- 387.11707 191.1
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