CID 7018251

737001-01-3

Structural Information

Molecular Formula
C10H11NOS
SMILES
C[C@@H](C1=CC=C(C=C1)OC)N=C=S
InChI
InChI=1S/C10H11NOS/c1-8(11-7-13)9-3-5-10(12-2)6-4-9/h3-6,8H,1-2H3/t8-/m0/s1
InChIKey
HOWJPQXDLZDTBF-QMMMGPOBSA-N
Compound name
1-[(1S)-1-isothiocyanatoethyl]-4-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

193.05614 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.06342 141.7
[M+Na]+ 216.04536 153.8
[M+NH4]+ 211.08996 150.7
[M+K]+ 232.01930 144.9
[M-H]- 192.04886 144.9
[M+Na-2H]- 214.03081 148.4
[M]+ 193.05559 144.8
[M]- 193.05669 144.8
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.