CID 794323

(s)-monastrol

Structural Information

Molecular Formula
C14H16N2O3S
SMILES
CCOC(=O)C1=C(NC(=S)N[C@H]1C2=CC(=CC=C2)O)C
InChI
InChI=1S/C14H16N2O3S/c1-3-19-13(18)11-8(2)15-14(20)16-12(11)9-5-4-6-10(17)7-9/h4-7,12,17H,3H2,1-2H3,(H2,15,16,20)/t12-/m0/s1
InChIKey
LOBCDGHHHHGHFA-LBPRGKRZSA-N
Compound name
ethyl (4S)-4-(3-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

178
References

1437
Patents

292.08817 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.09545 166.2
[M+Na]+ 315.07739 173.3
[M-H]- 291.08089 166.3
[M+NH4]+ 310.12199 177.7
[M+K]+ 331.05133 166.8
[M+H-H2O]+ 275.08543 158.9
[M+HCOO]- 337.08637 175.4
[M+CH3COO]- 351.10202 194.1
[M+Na-2H]- 313.06284 164.4
[M]+ 292.08762 164.0
[M]- 292.08872 164.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe