CID 505758

Schembl6769391

Structural Information

Molecular Formula
C19H23N7O2S
SMILES
CSC1=NC=C(C(=N1)NC2=CC3=C(C=C2)C=NN3)C(=O)NCCN4CCOCC4
InChI
InChI=1S/C19H23N7O2S/c1-29-19-21-12-15(18(27)20-4-5-26-6-8-28-9-7-26)17(24-19)23-14-3-2-13-11-22-25-16(13)10-14/h2-3,10-12H,4-9H2,1H3,(H,20,27)(H,22,25)(H,21,23,24)
InChIKey
WUSLLNVISBFHJL-UHFFFAOYSA-N
Compound name
4-(1H-indazol-6-ylamino)-2-methylsulfanyl-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

413.1634 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.17068 192.1
[M+Na]+ 436.15262 198.4
[M-H]- 412.15612 195.6
[M+NH4]+ 431.19722 196.3
[M+K]+ 452.12656 192.0
[M+H-H2O]+ 396.16066 181.3
[M+HCOO]- 458.16160 202.0
[M+CH3COO]- 472.17725 198.9
[M+Na-2H]- 434.13807 194.7
[M]+ 413.16285 192.1
[M]- 413.16395 192.1
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