CID 452421

3'-isothiocyano dt

Structural Information

Molecular Formula
C11H13N3O4S
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=C=S
InChI
InChI=1S/C11H13N3O4S/c1-6-3-14(11(17)13-10(6)16)9-2-7(12-5-19)8(4-15)18-9/h3,7-9,15H,2,4H2,1H3,(H,13,16,17)/t7-,8+,9+/m0/s1
InChIKey
JFVVYUNTFDTCEH-DJLDLDEBSA-N
Compound name
1-[(2R,4S,5S)-5-(hydroxymethyl)-4-isothiocyanatooxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

283.06268 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.06996 161.7
[M+Na]+ 306.05190 171.8
[M-H]- 282.05540 166.2
[M+NH4]+ 301.09650 175.5
[M+K]+ 322.02584 167.6
[M+H-H2O]+ 266.05994 154.8
[M+HCOO]- 328.06088 177.4
[M+CH3COO]- 342.07653 196.2
[M+Na-2H]- 304.03735 161.2
[M]+ 283.06213 163.8
[M]- 283.06323 163.8
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