CID 5747984

1,2-benzenediol, 5-(2-amino-4-thiazolyl)-3-nitro-, monohydrobromide

Structural Information

Molecular Formula
C9H7N3O4S
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])O)O)C2=CSC(=N2)N
InChI
InChI=1S/C9H7N3O4S/c10-9-11-5(3-17-9)4-1-6(12(15)16)8(14)7(13)2-4/h1-3,13-14H,(H2,10,11)
InChIKey
VWNFEBOHWDITPS-UHFFFAOYSA-N
Compound name
5-(2-amino-1,3-thiazol-4-yl)-3-nitrobenzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

253.01573 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.023006 147.9
[M+Na]+ 276.004948 156.2
[M-H]- 252.008454 151.7
[M+NH4]+ 271.049553 163.3
[M+K]+ 291.978888 147.6
[M+H-H2O]+ 236.012990 145.8
[M+HCOO]- 298.013931 166.9
[M+CH3COO]- 312.029581 182.4
[M+Na-2H]- 273.990396 151.4
[M]+ 253.01518142 145.8
[M]- 253.01627858 145.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe