CID 49822217

1245157-42-9

Structural Information

Molecular Formula
C15H20N6O3S
SMILES
CC1=NC(=CC(=N1)N2CCN(CC2)CCO)NC3=NC=C(S3)C(=O)O
InChI
InChI=1S/C15H20N6O3S/c1-10-17-12(19-15-16-9-11(25-15)14(23)24)8-13(18-10)21-4-2-20(3-5-21)6-7-22/h8-9,22H,2-7H2,1H3,(H,23,24)(H,16,17,18,19)
InChIKey
MGXNUQLLDXXAOP-UHFFFAOYSA-N
Compound name
2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

364.13177 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.13905 182.6
[M+Na]+ 387.12099 188.9
[M-H]- 363.12449 183.6
[M+NH4]+ 382.16559 188.8
[M+K]+ 403.09493 183.0
[M+H-H2O]+ 347.12903 172.8
[M+HCOO]- 409.12997 191.0
[M+CH3COO]- 423.14562 189.7
[M+Na-2H]- 385.10644 180.6
[M]+ 364.13122 181.2
[M]- 364.13232 181.2
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