CID 5275185

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

Structural Information

Molecular Formula
C17H13Cl2N5O3S
SMILES
CC1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C(=O)O)Cl)Cl
InChI
InChI=1S/C17H13Cl2N5O3S/c1-9-2-5-14(12(19)6-9)24-17(21-22-23-24)28-8-15(25)20-13-4-3-10(16(26)27)7-11(13)18/h2-7H,8H2,1H3,(H,20,25)(H,26,27)
InChIKey
QBMKNTNENRCUHG-UHFFFAOYSA-N
Compound name
3-chloro-4-[[2-[1-(2-chloro-4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.01163 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.01891 192.7
[M+Na]+ 460.00085 202.7
[M-H]- 436.00435 197.0
[M+NH4]+ 455.04545 199.8
[M+K]+ 475.97479 195.3
[M+H-H2O]+ 420.00889 184.0
[M+HCOO]- 482.00983 196.8
[M+CH3COO]- 496.02548 201.1
[M+Na-2H]- 457.98630 190.4
[M]+ 437.01108 199.4
[M]- 437.01218 199.4
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

No patent data available for this compound.