CID 200811

Thiocyanic acid, 2-isopropyl-5-methyl-4-(((methylamino)carbonyl)oxy)phenyl ester

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]+ 265.100536 164.3
[M+Na]+ 287.082478 173.5
[M-H]- 263.085984 168.4
[M+NH4]+ 282.127083 180.0
[M+K]+ 303.056418 170.9
[M+H-H2O]+ 247.090520 151.6
[M+HCOO]- 309.091461 178.4
[M+CH3COO]- 323.107111 210.5
[M+Na-2H]- 285.067926 163.3
[M]+ 264.09271142 163.3
[M]- 264.09380858 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.