CID 29783383

1,4-diethoxy-2-isothiocyanatobenzene

Structural Information

Molecular Formula
C11H13NO2S
SMILES
CCOC1=CC(=C(C=C1)OCC)N=C=S
InChI
InChI=1S/C11H13NO2S/c1-3-13-9-5-6-11(14-4-2)10(7-9)12-8-15/h5-7H,3-4H2,1-2H3
InChIKey
FYRPAIBYOAMRJE-UHFFFAOYSA-N
Compound name
1,4-diethoxy-2-isothiocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

223.0667 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.07398 146.9
[M+Na]+ 246.05592 155.5
[M-H]- 222.05942 152.3
[M+NH4]+ 241.10052 166.6
[M+K]+ 262.02986 152.6
[M+H-H2O]+ 206.06396 140.3
[M+HCOO]- 268.06490 168.8
[M+CH3COO]- 282.08055 192.5
[M+Na-2H]- 244.04137 150.3
[M]+ 223.06615 152.9
[M]- 223.06725 152.9
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