CID 17388990

90045-36-6

Structural Information

Molecular Formula
C14H8N6O6S
SMILES
C1=CC=C(C=C1)N2C(=NN=N2)SC3=C(C=C(C=C3[N+](=O)[O-])C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C14H8N6O6S/c21-13(22)8-6-10(19(23)24)12(11(7-8)20(25)26)27-14-15-16-17-18(14)9-4-2-1-3-5-9/h1-7H,(H,21,22)
InChIKey
BTZMJOBKRYEBJL-UHFFFAOYSA-N
Compound name
3,5-dinitro-4-(1-phenyltetrazol-5-yl)sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

0
Patents

388.0226 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.029876 181.3
[M+Na]+ 411.011818 186.1
[M-H]- 387.015324 186.3
[M+NH4]+ 406.056423 185.9
[M+K]+ 426.985758 173.1
[M+H-H2O]+ 371.019860 179.6
[M+HCOO]- 433.020801 196.5
[M+CH3COO]- 447.036451 202.2
[M+Na-2H]- 408.997266 188.4
[M]+ 388.02205142 178.5
[M]- 388.02314858 178.5
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

No patent data available for this compound.