CID 1089847

Chembl497423

Structural Information

Molecular Formula
C16H9ClN2O5S
SMILES
C1=CC(=C(C=C1C2=CC=C(O2)C=C3C(=O)NC(=S)NC3=O)C(=O)O)Cl
InChI
InChI=1S/C16H9ClN2O5S/c17-11-3-1-7(5-9(11)15(22)23)12-4-2-8(24-12)6-10-13(20)18-16(25)19-14(10)21/h1-6H,(H,22,23)(H2,18,19,20,21,25)
InChIKey
SYFNAFOYNDUJIV-UHFFFAOYSA-N
Compound name
2-chloro-5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

375.99207 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.99935 183.4
[M+Na]+ 398.98129 192.7
[M-H]- 374.98479 188.3
[M+NH4]+ 394.02589 192.5
[M+K]+ 414.95523 185.3
[M+H-H2O]+ 358.98933 177.2
[M+HCOO]- 420.99027 188.4
[M+CH3COO]- 435.00592 205.6
[M+Na-2H]- 396.96674 178.8
[M]+ 375.99152 183.2
[M]- 375.99262 183.2
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

No patent data available for this compound.