CID 505765

Schembl6769259

Structural Information

Molecular Formula
C20H19N7OS
SMILES
CSC1=NC=C(C(=N1)NC2=CC3=C(C=C2)NN=C3)C(=O)NCCC4=CC=CC=N4
InChI
InChI=1S/C20H19N7OS/c1-29-20-23-12-16(19(28)22-9-7-14-4-2-3-8-21-14)18(26-20)25-15-5-6-17-13(10-15)11-24-27-17/h2-6,8,10-12H,7,9H2,1H3,(H,22,28)(H,24,27)(H,23,25,26)
InChIKey
ZYPUXOVRASWJRX-UHFFFAOYSA-N
Compound name
4-(1H-indazol-5-ylamino)-2-methylsulfanyl-N-(2-pyridin-2-ylethyl)pyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

405.13718 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.14446 190.3
[M+Na]+ 428.12640 199.2
[M-H]- 404.12990 194.3
[M+NH4]+ 423.17100 196.5
[M+K]+ 444.10034 190.2
[M+H-H2O]+ 388.13444 179.7
[M+HCOO]- 450.13538 204.7
[M+CH3COO]- 464.15103 198.4
[M+Na-2H]- 426.11185 195.2
[M]+ 405.13663 192.9
[M]- 405.13773 192.9
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