CID 4062670

Tert-butyl 3-isothiocyanatobenzoate

Structural Information

Molecular Formula
C12H13NO2S
SMILES
CC(C)(C)OC(=O)C1=CC(=CC=C1)N=C=S
InChI
InChI=1S/C12H13NO2S/c1-12(2,3)15-11(14)9-5-4-6-10(7-9)13-8-16/h4-7H,1-3H3
InChIKey
WUMCWUULWWVQGT-UHFFFAOYSA-N
Compound name
tert-butyl 3-isothiocyanatobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

235.0667 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.07398 152.2
[M+Na]+ 258.05592 160.0
[M-H]- 234.05942 157.6
[M+NH4]+ 253.10052 171.2
[M+K]+ 274.02986 157.2
[M+H-H2O]+ 218.06396 146.0
[M+HCOO]- 280.06490 171.5
[M+CH3COO]- 294.08055 193.2
[M+Na-2H]- 256.04137 155.4
[M]+ 235.06615 156.3
[M]- 235.06725 156.3
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