CID 3068780

N-methyl-5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-amine

Structural Information

Molecular Formula
C12H15N3O3S
SMILES
CNC1=NN=C(S1)C2=CC(=C(C(=C2)OC)OC)OC
InChI
InChI=1S/C12H15N3O3S/c1-13-12-15-14-11(19-12)7-5-8(16-2)10(18-4)9(6-7)17-3/h5-6H,1-4H3,(H,13,15)
InChIKey
RMDHKNIQLRQSFX-UHFFFAOYSA-N
Compound name
N-methyl-5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.0834 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.090676 160.8
[M+Na]+ 304.072618 171.0
[M-H]- 280.076124 166.3
[M+NH4]+ 299.117223 176.9
[M+K]+ 320.046558 168.1
[M+H-H2O]+ 264.080660 152.9
[M+HCOO]- 326.081601 180.7
[M+CH3COO]- 340.097251 200.6
[M+Na-2H]- 302.058066 162.2
[M]+ 281.08285142 168.4
[M]- 281.08394858 168.4
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.