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

12
Patents

253.01573 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.02301 147.9
[M+Na]+ 276.00495 156.2
[M-H]- 252.00845 151.7
[M+NH4]+ 271.04955 163.3
[M+K]+ 291.97889 147.6
[M+H-H2O]+ 236.01299 145.8
[M+HCOO]- 298.01393 166.9
[M+CH3COO]- 312.02958 182.4
[M+Na-2H]- 273.99040 151.4
[M]+ 253.01518 145.8
[M]- 253.01628 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