CID 2739170

4-(1,2,3-thiadiazol-4-yl)aniline

Structural Information

Molecular Formula
C8H7N3S
SMILES
C1=CC(=CC=C1C2=CSN=N2)N
InChI
InChI=1S/C8H7N3S/c9-7-3-1-6(2-4-7)8-5-12-11-10-8/h1-5H,9H2
InChIKey
QDRVSMARQRMSOU-UHFFFAOYSA-N
Compound name
4-(thiadiazol-4-yl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

131
Patents

177.03607 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.04335 133.1
[M+Na]+ 200.02529 143.4
[M-H]- 176.02879 137.8
[M+NH4]+ 195.06989 152.7
[M+K]+ 215.99923 139.5
[M+H-H2O]+ 160.03333 125.9
[M+HCOO]- 222.03427 153.2
[M+CH3COO]- 236.04992 147.0
[M+Na-2H]- 198.01074 137.3
[M]+ 177.03552 133.1
[M]- 177.03662 133.1
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