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

121
Patents

179.04048 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.04776 134.3
[M+Na]+ 202.02970 143.9
[M-H]- 178.03320 140.2
[M+NH4]+ 197.07430 155.9
[M+K]+ 218.00364 141.1
[M+H-H2O]+ 162.03774 128.4
[M+HCOO]- 224.03868 156.6
[M+CH3COO]- 238.05433 184.4
[M+Na-2H]- 200.01515 138.6
[M]+ 179.03993 138.2
[M]- 179.04103 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