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

27
Patents

235.0667 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.073976 152.2
[M+Na]+ 258.055918 160.0
[M-H]- 234.059424 157.6
[M+NH4]+ 253.100523 171.2
[M+K]+ 274.029858 157.2
[M+H-H2O]+ 218.063960 146.0
[M+HCOO]- 280.064901 171.5
[M+CH3COO]- 294.080551 193.2
[M+Na-2H]- 256.041366 155.4
[M]+ 235.06615142 156.3
[M]- 235.06724858 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