CID 34179

Isothiocyanic acid, m-phenylenedimethylene ester

Structural Information

Molecular Formula
C10H8N2S2
SMILES
C1=CC(=CC(=C1)CN=C=S)CN=C=S
InChI
InChI=1S/C10H8N2S2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h1-4H,5-6H2
InChIKey
MSYVWTFRPITMBO-UHFFFAOYSA-N
Compound name
1,3-bis(isothiocyanatomethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

249
Patents

220.0129 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.02018 144.3
[M+Na]+ 243.00212 152.8
[M-H]- 219.00562 150.4
[M+NH4]+ 238.04672 164.1
[M+K]+ 258.97606 146.9
[M+H-H2O]+ 203.01016 137.1
[M+HCOO]- 265.01110 162.6
[M+CH3COO]- 279.02675 194.1
[M+Na-2H]- 240.98757 147.2
[M]+ 220.01235 146.8
[M]- 220.01345 146.8
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.