CID 6476885

Phgvnfrocboakh-aatrikpksa-n

Structural Information

Molecular Formula
C14H21ClN4OS
SMILES
CCCN(CCC)C(=O)/C=C/CSC1=NC(=CC(=N1)Cl)N
InChI
InChI=1S/C14H21ClN4OS/c1-3-7-19(8-4-2)13(20)6-5-9-21-14-17-11(15)10-12(16)18-14/h5-6,10H,3-4,7-9H2,1-2H3,(H2,16,17,18)/b6-5+
InChIKey
PHGVNFROCBOAKH-AATRIKPKSA-N
Compound name
(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-dipropylbut-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

328.11246 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.11974 175.9
[M+Na]+ 351.10168 182.5
[M-H]- 327.10518 177.3
[M+NH4]+ 346.14628 188.9
[M+K]+ 367.07562 176.9
[M+H-H2O]+ 311.10972 167.9
[M+HCOO]- 373.11066 187.8
[M+CH3COO]- 387.12631 213.7
[M+Na-2H]- 349.08713 174.8
[M]+ 328.11191 181.3
[M]- 328.11301 181.3
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