CID 453105

132774-42-6

Structural Information

Molecular Formula
C14H15N5O3S
SMILES
CC1=C(N(C(=O)NC1=O)COCCN=[N+]=[N-])SC2=CC=CC=C2
InChI
InChI=1S/C14H15N5O3S/c1-10-12(20)17-14(21)19(9-22-8-7-16-18-15)13(10)23-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,17,20,21)
InChIKey
CCRVJBFQPKCASE-UHFFFAOYSA-N
Compound name
1-(2-azidoethoxymethyl)-5-methyl-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

333.08957 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.09685 172.7
[M+Na]+ 356.07879 180.6
[M-H]- 332.08229 178.5
[M+NH4]+ 351.12339 183.7
[M+K]+ 372.05273 169.9
[M+H-H2O]+ 316.08683 167.0
[M+HCOO]- 378.08777 195.1
[M+CH3COO]- 392.10342 207.6
[M+Na-2H]- 354.06424 179.5
[M]+ 333.08902 174.2
[M]- 333.09012 174.2
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

No patent data available for this compound.