CID 200811

2752-74-1

Structural Information

Molecular Formula
C13H16N2O2S
SMILES
CC1=CC(=C(C=C1SC#N)C(C)C)OC(=O)NC
InChI
InChI=1S/C13H16N2O2S/c1-8(2)10-6-12(18-7-14)9(3)5-11(10)17-13(16)15-4/h5-6,8H,1-4H3,(H,15,16)
InChIKey
GNYHCEKOFBASFJ-UHFFFAOYSA-N
Compound name
(5-methyl-2-propan-2-yl-4-thiocyanatophenyl) N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.09326 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.10054 164.3
[M+Na]+ 287.08248 173.5
[M-H]- 263.08598 168.4
[M+NH4]+ 282.12708 180.0
[M+K]+ 303.05642 170.9
[M+H-H2O]+ 247.09052 151.6
[M+HCOO]- 309.09146 178.4
[M+CH3COO]- 323.10711 210.5
[M+Na-2H]- 285.06793 163.3
[M]+ 264.09271 163.3
[M]- 264.09381 163.3
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

No patent data available for this compound.