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]+ 389.02988 181.3
[M+Na]+ 411.01182 186.1
[M-H]- 387.01532 186.3
[M+NH4]+ 406.05642 185.9
[M+K]+ 426.98576 173.1
[M+H-H2O]+ 371.01986 179.6
[M+HCOO]- 433.02080 196.5
[M+CH3COO]- 447.03645 202.2
[M+Na-2H]- 408.99727 188.4
[M]+ 388.02205 178.5
[M]- 388.02315 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.