CID 613375

1,3-benzenedicarboxylic acid, 5-isothiocyanato-, dimethyl ester

Structural Information

Molecular Formula

C₁₁H₉NO₄S

SMILES

COC(=O)C1=CC(=CC(=C1)N=C=S)C(=O)OC

InChI

InChI=1S/C11H9NO4S/c1-15-10(13)7-3-8(11(14)16-2)5-9(4-7)12-6-17/h3-5H,1-2H3

InChIKey

SEFVBTNZOHDLLS-UHFFFAOYSA-N

Compound name

dimethyl 5-isothiocyanatobenzene-1,3-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
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]+	252.032496	152.2
[M+Na]+	274.014438	160.5
[M-H]-	250.017944	157.7
[M+NH4]+	269.059043	170.3
[M+K]+	289.988378	158.5
[M+H-H2O]+	234.022480	145.5
[M+HCOO]-	296.023421	172.8
[M+CH3COO]-	310.039071	195.3
[M+Na-2H]-	271.999886	153.6
[M]+	251.02467142	158.3
[M]-	251.02576858	158.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe