CID 3005101

Nsc671796

Structural Information

Molecular Formula
C17H15ClN2O4S
SMILES
CC1=CC(=C(C(=C1)Cl)O)C2(C(=O)NC(=S)N2)C(C3=CC=C(C=C3)O)O
InChI
InChI=1S/C17H15ClN2O4S/c1-8-6-11(13(22)12(18)7-8)17(15(24)19-16(25)20-17)14(23)9-2-4-10(21)5-3-9/h2-7,14,21-23H,1H3,(H2,19,20,24,25)
InChIKey
NDROBNINWXLHSO-UHFFFAOYSA-N
Compound name
5-(3-chloro-2-hydroxy-5-methylphenyl)-5-[hydroxy-(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.0441 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.05138 181.8
[M+Na]+ 401.03332 190.8
[M-H]- 377.03682 183.7
[M+NH4]+ 396.07792 193.2
[M+K]+ 417.00726 182.2
[M+H-H2O]+ 361.04136 176.9
[M+HCOO]- 423.04230 185.2
[M+CH3COO]- 437.05795 190.1
[M+Na-2H]- 399.01877 178.3
[M]+ 378.04355 180.7
[M]- 378.04465 180.7
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.