CID 22758852

1-(2-isothiocyanatoethyl)-3-methoxybenzene

Structural Information

Molecular Formula
C10H11NOS
SMILES
COC1=CC=CC(=C1)CCN=C=S
InChI
InChI=1S/C10H11NOS/c1-12-10-4-2-3-9(7-10)5-6-11-8-13/h2-4,7H,5-6H2,1H3
InChIKey
CMWQYXPCVQLBQV-UHFFFAOYSA-N
Compound name
1-(2-isothiocyanatoethyl)-3-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

193.05614 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.06342 139.4
[M+Na]+ 216.04536 147.7
[M-H]- 192.04886 144.7
[M+NH4]+ 211.08996 160.1
[M+K]+ 232.01930 144.6
[M+H-H2O]+ 176.05340 133.0
[M+HCOO]- 238.05434 161.4
[M+CH3COO]- 252.06999 186.4
[M+Na-2H]- 214.03081 143.9
[M]+ 193.05559 143.3
[M]- 193.05669 143.3
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