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]+ 221.020176 144.3
[M+Na]+ 243.002118 152.8
[M-H]- 219.005624 150.4
[M+NH4]+ 238.046723 164.1
[M+K]+ 258.976058 146.9
[M+H-H2O]+ 203.010160 137.1
[M+HCOO]- 265.011101 162.6
[M+CH3COO]- 279.026751 194.1
[M+Na-2H]- 240.987566 147.2
[M]+ 220.01235142 146.8
[M]- 220.01344858 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

literature stripe

Patent stripe

patents stripe