CID 16077780

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

Structural Information

Molecular Formula
C19H15Cl2N5O3S
SMILES
CC1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)/C=C/C(=O)O)Cl)Cl
InChI
InChI=1S/C19H15Cl2N5O3S/c1-11-2-6-16(14(21)8-11)26-19(23-24-25-26)30-10-17(27)22-15-5-3-12(9-13(15)20)4-7-18(28)29/h2-9H,10H2,1H3,(H,22,27)(H,28,29)/b7-4+
InChIKey
QDGWNTVVSOLUPK-QPJJXVBHSA-N
Compound name
(E)-3-[3-chloro-4-[[2-[1-(2-chloro-4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.02725 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.03453 201.2
[M+Na]+ 486.01647 210.7
[M-H]- 462.01997 205.3
[M+NH4]+ 481.06107 207.2
[M+K]+ 501.99041 202.3
[M+H-H2O]+ 446.02451 192.2
[M+HCOO]- 508.02545 204.9
[M+CH3COO]- 522.04110 227.3
[M+Na-2H]- 484.00192 197.9
[M]+ 463.02670 207.7
[M]- 463.02780 207.7
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

No patent data available for this compound.