CID 381194

Nsc667525

Structural Information

Molecular Formula
C19H19ClN2O5S
SMILES
CC1=CC(=C(C(=S)N1C2C(C(C(C(O2)CO)O)O)O)C#N)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H19ClN2O5S/c1-9-6-12(10-2-4-11(20)5-3-10)13(7-21)19(28)22(9)18-17(26)16(25)15(24)14(8-23)27-18/h2-6,14-18,23-26H,8H2,1H3
InChIKey
QPMPADMFJMVFQR-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-6-methyl-2-sulfanylidene-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.0703 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.07758 198.8
[M+Na]+ 445.05952 210.0
[M-H]- 421.06302 202.7
[M+NH4]+ 440.10412 205.2
[M+K]+ 461.03346 203.0
[M+H-H2O]+ 405.06756 186.2
[M+HCOO]- 467.06850 200.1
[M+CH3COO]- 481.08415 226.1
[M+Na-2H]- 443.04497 194.5
[M]+ 422.06975 195.8
[M]- 422.07085 195.8
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

No patent data available for this compound.