CID 505772

Schembl6766160

Structural Information

Molecular Formula
C19H23N7O2S
SMILES
CSC1=NC=C(C(=N1)NC2=CC3=C(C=C2)C=NN3)C(=O)N4CCN(CC4)CCO
InChI
InChI=1S/C19H23N7O2S/c1-29-19-20-12-15(18(28)26-6-4-25(5-7-26)8-9-27)17(23-19)22-14-3-2-13-11-21-24-16(13)10-14/h2-3,10-12,27H,4-9H2,1H3,(H,21,24)(H,20,22,23)
InChIKey
YFPPQEIUAHCREM-UHFFFAOYSA-N
Compound name
[4-(2-hydroxyethyl)piperazin-1-yl]-[4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidin-5-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

413.1634 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.17068 194.4
[M+Na]+ 436.15262 201.8
[M-H]- 412.15612 195.2
[M+NH4]+ 431.19722 198.5
[M+K]+ 452.12656 193.4
[M+H-H2O]+ 396.16066 184.1
[M+HCOO]- 458.16160 201.3
[M+CH3COO]- 472.17725 200.5
[M+Na-2H]- 434.13807 194.7
[M]+ 413.16285 193.8
[M]- 413.16395 193.8
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