CID 601672

190774-56-2

Structural Information

Molecular Formula
C9H9NOS
SMILES
CC1=CC(=C(C=C1)OC)N=C=S
InChI
InChI=1S/C9H9NOS/c1-7-3-4-9(11-2)8(5-7)10-6-12/h3-5H,1-2H3
InChIKey
CYKFAZDMLSXWKZ-UHFFFAOYSA-N
Compound name
2-isothiocyanato-1-methoxy-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

122
Patents

179.04048 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.047756 134.3
[M+Na]+ 202.029698 143.9
[M-H]- 178.033204 140.2
[M+NH4]+ 197.074303 155.9
[M+K]+ 218.003638 141.1
[M+H-H2O]+ 162.037740 128.4
[M+HCOO]- 224.038681 156.6
[M+CH3COO]- 238.054331 184.4
[M+Na-2H]- 200.015146 138.6
[M]+ 179.03993142 138.2
[M]- 179.04102858 138.2
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