CID 81358

3,4,5-trimethoxybenzoyl isothiocyanate

Structural Information

Molecular Formula
C11H11NO4S
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)N=C=S
InChI
InChI=1S/C11H11NO4S/c1-14-8-4-7(11(13)12-6-17)5-9(15-2)10(8)16-3/h4-5H,1-3H3
InChIKey
SRJJUWPSSFADES-UHFFFAOYSA-N
Compound name
3,4,5-trimethoxybenzoyl isothiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

253.04088 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.048156 152.2
[M+Na]+ 276.030098 161.3
[M-H]- 252.033604 158.0
[M+NH4]+ 271.074703 170.6
[M+K]+ 292.004038 159.4
[M+H-H2O]+ 236.038140 145.5
[M+HCOO]- 298.039081 173.6
[M+CH3COO]- 312.054731 197.2
[M+Na-2H]- 274.015546 154.1
[M]+ 253.04033142 160.0
[M]- 253.04142858 160.0
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