CID 3034253

15909-94-1

Structural Information

Molecular Formula
C9H6N4O4S
SMILES
C1=C(C=C(C=C1C(=O)O)N2C(=S)N=NN2)C(=O)O
InChI
InChI=1S/C9H6N4O4S/c14-7(15)4-1-5(8(16)17)3-6(2-4)13-9(18)10-11-12-13/h1-3H,(H,14,15)(H,16,17)(H,10,12,18)
InChIKey
LXGZJSKVCIUYMT-UHFFFAOYSA-N
Compound name
5-(5-sulfanylidene-2H-tetrazol-1-yl)benzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

89
Patents

266.011 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.01828 154.9
[M+Na]+ 289.00022 165.1
[M-H]- 265.00372 154.1
[M+NH4]+ 284.04482 166.3
[M+K]+ 304.97416 159.9
[M+H-H2O]+ 249.00826 147.7
[M+HCOO]- 311.00920 166.4
[M+CH3COO]- 325.02485 186.2
[M+Na-2H]- 286.98567 154.3
[M]+ 266.01045 155.4
[M]- 266.01155 155.4
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