CID 137832

3-methoxyphenyl isothiocyanate

Structural Information

Molecular Formula
C8H7NOS
SMILES
COC1=CC=CC(=C1)N=C=S
InChI
InChI=1S/C8H7NOS/c1-10-8-4-2-3-7(5-8)9-6-11/h2-5H,1H3
InChIKey
WHBYCPUKGYEYFU-UHFFFAOYSA-N
Compound name
1-isothiocyanato-3-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

531
Patents

165.02484 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.032116 130.4
[M+Na]+ 188.014058 139.6
[M-H]- 164.017564 136.1
[M+NH4]+ 183.058663 152.2
[M+K]+ 203.987998 137.0
[M+H-H2O]+ 148.022100 124.4
[M+HCOO]- 210.023041 153.1
[M+CH3COO]- 224.038691 180.3
[M+Na-2H]- 185.999506 135.9
[M]+ 165.02429142 133.5
[M]- 165.02538858 133.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe