CID 3004178

Nsc635140

Structural Information

Molecular Formula
C12H9ClN2O3S
SMILES
COC(=O)C1=C(C(=O)NC(=S)N1)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H9ClN2O3S/c1-18-11(17)9-8(10(16)15-12(19)14-9)6-2-4-7(13)5-3-6/h2-5H,1H3,(H2,14,15,16,19)
InChIKey
VBTOUFRMJPKHIX-UHFFFAOYSA-N
Compound name
methyl 5-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.00223 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.00951 159.0
[M+Na]+ 318.99145 170.3
[M-H]- 294.99495 161.7
[M+NH4]+ 314.03605 172.1
[M+K]+ 334.96539 162.7
[M+H-H2O]+ 278.99949 152.6
[M+HCOO]- 341.00043 168.9
[M+CH3COO]- 355.01608 192.8
[M+Na-2H]- 316.97690 160.1
[M]+ 296.00168 161.9
[M]- 296.00278 161.9
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.