CID 879437

100987-89-1

Structural Information

Molecular Formula
C11H13N3S
SMILES
CC(C)C1=CC=C(C=C1)C2=NN=C(S2)N
InChI
InChI=1S/C11H13N3S/c1-7(2)8-3-5-9(6-4-8)10-13-14-11(12)15-10/h3-7H,1-2H3,(H2,12,14)
InChIKey
QEKWMJDRQOKJJS-UHFFFAOYSA-N
Compound name
5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

6
Patents

219.08302 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.09030 147.2
[M+Na]+ 242.07224 156.6
[M-H]- 218.07574 151.9
[M+NH4]+ 237.11684 165.3
[M+K]+ 258.04618 152.5
[M+H-H2O]+ 202.08028 139.7
[M+HCOO]- 264.08122 165.2
[M+CH3COO]- 278.09687 160.0
[M+Na-2H]- 240.05769 148.1
[M]+ 219.08247 148.0
[M]- 219.08357 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