CID 754823

5-benzyl-1,3,4-thiadiazol-2-amine

Structural Information

Molecular Formula
C9H9N3S
SMILES
C1=CC=C(C=C1)CC2=NN=C(S2)N
InChI
InChI=1S/C9H9N3S/c10-9-12-11-8(13-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,12)
InChIKey
HKTCSEFOSVTSQV-UHFFFAOYSA-N
Compound name
5-benzyl-1,3,4-thiadiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

45
Patents

191.05171 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.05899 137.5
[M+Na]+ 214.04093 147.3
[M-H]- 190.04443 142.0
[M+NH4]+ 209.08553 156.5
[M+K]+ 230.01487 143.1
[M+H-H2O]+ 174.04897 130.0
[M+HCOO]- 236.04991 157.2
[M+CH3COO]- 250.06556 150.9
[M+Na-2H]- 212.02638 141.1
[M]+ 191.05116 137.8
[M]- 191.05226 137.8
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