CID 3068783

5-(1,3-benzodioxol-5-yl)-n-propyl-1,3,4-thiadiazol-2-amine

Structural Information

Molecular Formula
C12H13N3O2S
SMILES
CCCNC1=NN=C(S1)C2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C12H13N3O2S/c1-2-5-13-12-15-14-11(18-12)8-3-4-9-10(6-8)17-7-16-9/h3-4,6H,2,5,7H2,1H3,(H,13,15)
InChIKey
ICPWROZEZRDHMS-UHFFFAOYSA-N
Compound name
5-(1,3-benzodioxol-5-yl)-N-propyl-1,3,4-thiadiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.07285 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.08013 155.5
[M+Na]+ 286.06207 165.4
[M-H]- 262.06557 162.8
[M+NH4]+ 281.10667 172.3
[M+K]+ 302.03601 164.2
[M+H-H2O]+ 246.07011 149.4
[M+HCOO]- 308.07105 173.2
[M+CH3COO]- 322.08670 168.6
[M+Na-2H]- 284.04752 158.6
[M]+ 263.07230 160.8
[M]- 263.07340 160.8
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.