CID 5275189

4-[[2-[1-(2-chloro-4-methyl-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-nitro-benzoic acid

Structural Information

Molecular Formula
C17H13ClN6O5S
SMILES
CC1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C(=O)O)[N+](=O)[O-])Cl
InChI
InChI=1S/C17H13ClN6O5S/c1-9-2-5-13(11(18)6-9)23-17(20-21-22-23)30-8-15(25)19-12-4-3-10(16(26)27)7-14(12)24(28)29/h2-7H,8H2,1H3,(H,19,25)(H,26,27)
InChIKey
UFELKIDBVPSGQO-UHFFFAOYSA-N
Compound name
4-[[2-[1-(2-chloro-4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.03568 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.04296 195.3
[M+Na]+ 471.02490 201.6
[M-H]- 447.02840 200.1
[M+NH4]+ 466.06950 199.7
[M+K]+ 486.99884 191.5
[M+H-H2O]+ 431.03294 190.2
[M+HCOO]- 493.03388 205.1
[M+CH3COO]- 507.04953 220.0
[M+Na-2H]- 469.01035 197.2
[M]+ 448.03513 198.2
[M]- 448.03623 198.2
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.