CID 6476879

(e)-4-(4-amino-6-chloro-pyrimidin-2-yl)sulfanyl-1-(4-methylpiperazin-1-yl)but-2-en-1-one

Structural Information

Molecular Formula
C13H18ClN5OS
SMILES
CN1CCN(CC1)C(=O)/C=C/CSC2=NC(=CC(=N2)Cl)N
InChI
InChI=1S/C13H18ClN5OS/c1-18-4-6-19(7-5-18)12(20)3-2-8-21-13-16-10(14)9-11(15)17-13/h2-3,9H,4-8H2,1H3,(H2,15,16,17)/b3-2+
InChIKey
VUOXNQPUPDHCQF-NSCUHMNNSA-N
Compound name
(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-(4-methylpiperazin-1-yl)but-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

327.09207 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.09935 174.1
[M+Na]+ 350.08129 181.3
[M-H]- 326.08479 174.4
[M+NH4]+ 345.12589 183.7
[M+K]+ 366.05523 174.4
[M+H-H2O]+ 310.08933 165.0
[M+HCOO]- 372.09027 179.5
[M+CH3COO]- 386.10592 206.1
[M+Na-2H]- 348.06674 172.8
[M]+ 327.09152 173.3
[M]- 327.09262 173.3
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