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]+ 224.073976 146.9
[M+Na]+ 246.055918 155.5
[M-H]- 222.059424 152.3
[M+NH4]+ 241.100523 166.6
[M+K]+ 262.029858 152.6
[M+H-H2O]+ 206.063960 140.3
[M+HCOO]- 268.064901 168.8
[M+CH3COO]- 282.080551 192.5
[M+Na-2H]- 244.041366 150.3
[M]+ 223.06615142 152.9
[M]- 223.06724858 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