CID 3005162

Nsc678079

Structural Information

Molecular Formula
C19H18N4O5S
SMILES
COC1=CC=C(C=C1)C2=C(C(=S)N(C(=C2C#N)N)C3C(C(C(CO3)O)O)O)C#N
InChI
InChI=1S/C19H18N4O5S/c1-27-10-4-2-9(3-5-10)14-11(6-20)17(22)23(19(29)12(14)7-21)18-16(26)15(25)13(24)8-28-18/h2-5,13,15-16,18,24-26H,8,22H2,1H3
InChIKey
MSADRBPTGSPSRW-UHFFFAOYSA-N
Compound name
2-amino-4-(4-methoxyphenyl)-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

414.0998 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.10708 202.0
[M+Na]+ 437.08902 211.6
[M-H]- 413.09252 205.3
[M+NH4]+ 432.13362 205.9
[M+K]+ 453.06296 207.1
[M+H-H2O]+ 397.09706 185.7
[M+HCOO]- 459.09800 204.7
[M+CH3COO]- 473.11365 240.6
[M+Na-2H]- 435.07447 197.1
[M]+ 414.09925 193.4
[M]- 414.10035 193.4
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.