CID 800231

5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine

Structural Information

Molecular Formula
C10H11N3OS
SMILES
COC1=CC=C(C=C1)CC2=NN=C(S2)N
InChI
InChI=1S/C10H11N3OS/c1-14-8-4-2-7(3-5-8)6-9-12-13-10(11)15-9/h2-5H,6H2,1H3,(H2,11,13)
InChIKey
GYXJNPCMLREPTE-UHFFFAOYSA-N
Compound name
5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

4
Patents

221.06229 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.06957 145.6
[M+Na]+ 244.05151 155.6
[M-H]- 220.05501 150.3
[M+NH4]+ 239.09611 163.6
[M+K]+ 260.02545 151.7
[M+H-H2O]+ 204.05955 138.0
[M+HCOO]- 266.06049 165.2
[M+CH3COO]- 280.07614 158.7
[M+Na-2H]- 242.03696 148.1
[M]+ 221.06174 148.0
[M]- 221.06284 148.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe