CID 17382530

Dimethyl 2-isothiocyanatoterephthalate

Structural Information

Molecular Formula
C11H9NO4S
SMILES
COC(=O)C1=CC(=C(C=C1)C(=O)OC)N=C=S
InChI
InChI=1S/C11H9NO4S/c1-15-10(13)7-3-4-8(11(14)16-2)9(5-7)12-6-17/h3-5H,1-2H3
InChIKey
LJPZHMUMDQEGRB-UHFFFAOYSA-N
Compound name
dimethyl 2-isothiocyanatobenzene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

251.02522 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.03250 154.9
[M+Na]+ 274.01444 165.3
[M+NH4]+ 269.05904 161.2
[M+K]+ 289.98838 158.6
[M-H]- 250.01794 155.7
[M+Na-2H]- 271.99989 159.1
[M]+ 251.02467 156.7
[M]- 251.02577 156.7
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

patents stripe