CID 2415337

2-[(1-methyl-1h-1,2,3,4-tetrazol-5-yl)sulfanyl]-5-nitrobenzoic acid

Structural Information

Molecular Formula
C9H7N5O4S
SMILES
CN1C(=NN=N1)SC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C9H7N5O4S/c1-13-9(10-11-12-13)19-7-3-2-5(14(17)18)4-6(7)8(15)16/h2-4H,1H3,(H,15,16)
InChIKey
VZOHBELMYVQRQG-UHFFFAOYSA-N
Compound name
2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

281.02188 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.02916 155.9
[M+Na]+ 304.01110 164.9
[M-H]- 280.01460 157.9
[M+NH4]+ 299.05570 167.2
[M+K]+ 319.98504 157.0
[M+H-H2O]+ 264.01914 152.0
[M+HCOO]- 326.02008 171.6
[M+CH3COO]- 340.03573 188.0
[M+Na-2H]- 301.99655 160.1
[M]+ 281.02133 156.7
[M]- 281.02243 156.7
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