CID 388638

Nsc683650

Structural Information

Molecular Formula
C12H10N4O2S
SMILES
C1=CC(=CC(=C1)NC2=CC(=O)NC(=O)N2)CSC#N
InChI
InChI=1S/C12H10N4O2S/c13-7-19-6-8-2-1-3-9(4-8)14-10-5-11(17)16-12(18)15-10/h1-5H,6H2,(H3,14,15,16,17,18)
InChIKey
CMCVIPUTXVXQNM-UHFFFAOYSA-N
Compound name
[3-[(2,4-dioxo-1H-pyrimidin-6-yl)amino]phenyl]methyl thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.05246 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.05974 164.9
[M+Na]+ 297.04168 175.4
[M-H]- 273.04518 165.9
[M+NH4]+ 292.08628 175.7
[M+K]+ 313.01562 168.7
[M+H-H2O]+ 257.04972 150.3
[M+HCOO]- 319.05066 177.3
[M+CH3COO]- 333.06631 203.6
[M+Na-2H]- 295.02713 167.5
[M]+ 274.05191 159.0
[M]- 274.05301 159.0
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

No patent data available for this compound.