CID 936815

4-(5-amino-1,3,4-thiadiazol-2-yl)phenol

Structural Information

Molecular Formula
C8H7N3OS
SMILES
C1=CC(=CC=C1C2=NN=C(S2)N)O
InChI
InChI=1S/C8H7N3OS/c9-8-11-10-7(13-8)5-1-3-6(12)4-2-5/h1-4,12H,(H2,9,11)
InChIKey
ZLHDTOUWXDZDGO-UHFFFAOYSA-N
Compound name
4-(5-amino-1,3,4-thiadiazol-2-yl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

16
Patents

193.03099 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.038266 137.0
[M+Na]+ 216.020208 147.4
[M-H]- 192.023714 140.6
[M+NH4]+ 211.064813 155.4
[M+K]+ 231.994148 143.1
[M+H-H2O]+ 176.028250 130.1
[M+HCOO]- 238.029191 155.7
[M+CH3COO]- 252.044841 150.3
[M+Na-2H]- 214.005656 140.1
[M]+ 193.03044142 136.9
[M]- 193.03153858 136.9
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