CID 3005163

Nsc678081

Structural Information

Molecular Formula
C13H14N4O4S
SMILES
CC1=C(C(=S)N(C(=C1C#N)N)C2C(C(C(CO2)O)O)O)C#N
InChI
InChI=1S/C13H14N4O4S/c1-5-6(2-14)11(16)17(13(22)7(5)3-15)12-10(20)9(19)8(18)4-21-12/h8-10,12,18-20H,4,16H2,1H3
InChIKey
NKPMWJMPNXTMQG-UHFFFAOYSA-N
Compound name
2-amino-4-methyl-6-sulfanylidene-1-(3,4,5-trihydroxyoxan-2-yl)pyridine-3,5-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.07358 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.08086 180.5
[M+Na]+ 345.06280 190.2
[M-H]- 321.06630 183.0
[M+NH4]+ 340.10740 187.3
[M+K]+ 361.03674 187.5
[M+H-H2O]+ 305.07084 165.4
[M+HCOO]- 367.07178 183.7
[M+CH3COO]- 381.08743 229.3
[M+Na-2H]- 343.04825 176.7
[M]+ 322.07303 171.3
[M]- 322.07413 171.3
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

No patent data available for this compound.