CID 7018250

737000-99-6

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

193.05614 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.06342 139.9
[M+Na]+ 216.04536 147.9
[M-H]- 192.04886 145.3
[M+NH4]+ 211.08996 160.5
[M+K]+ 232.01930 145.3
[M+H-H2O]+ 176.05340 133.6
[M+HCOO]- 238.05434 160.9
[M+CH3COO]- 252.06999 187.2
[M+Na-2H]- 214.03081 143.2
[M]+ 193.05559 143.1
[M]- 193.05669 143.1
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.