CID 2756736

206559-38-8

Structural Information

Molecular Formula
C12H12N2OS2
SMILES
CC1=CC(=C(C(=C1)CSC#N)OC)CSC#N
InChI
InChI=1S/C12H12N2OS2/c1-9-3-10(5-16-7-13)12(15-2)11(4-9)6-17-8-14/h3-4H,5-6H2,1-2H3
InChIKey
RZSPVKPPHKGIQA-UHFFFAOYSA-N
Compound name
[2-methoxy-5-methyl-3-(thiocyanatomethyl)phenyl]methyl thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.0391 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.04638 170.2
[M+Na]+ 287.02832 181.1
[M-H]- 263.03182 175.7
[M+NH4]+ 282.07292 182.7
[M+K]+ 303.00226 178.1
[M+H-H2O]+ 247.03636 155.9
[M+HCOO]- 309.03730 175.6
[M+CH3COO]- 323.05295 223.8
[M+Na-2H]- 285.01377 168.7
[M]+ 264.03855 166.7
[M]- 264.03965 166.7
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.