CID 17382530

489438-56-4

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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	252.03250	152.2
[M+Na]+	274.01444	160.5
[M-H]-	250.01794	157.7
[M+NH4]+	269.05904	170.3
[M+K]+	289.98838	158.5
[M+H-H2O]+	234.02248	145.5
[M+HCOO]-	296.02342	172.8
[M+CH3COO]-	310.03907	195.3
[M+Na-2H]-	271.99989	153.6
[M]+	251.02467	158.2
[M]-	251.02577	158.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe