CID 5275190

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

Structural Information

Molecular Formula
C17H14ClN7O4S
SMILES
CC1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C(=O)N)[N+](=O)[O-])Cl
InChI
InChI=1S/C17H14ClN7O4S/c1-9-2-5-13(11(18)6-9)24-17(21-22-23-24)30-8-15(26)20-12-4-3-10(16(19)27)7-14(12)25(28)29/h2-7H,8H2,1H3,(H2,19,27)(H,20,26)
InChIKey
JDRVRMZIZUCBIS-UHFFFAOYSA-N
Compound name
4-[[2-[1-(2-chloro-4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.05164 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.05892 196.4
[M+Na]+ 470.04086 202.6
[M-H]- 446.04436 201.9
[M+NH4]+ 465.08546 201.0
[M+K]+ 486.01480 192.1
[M+H-H2O]+ 430.04890 190.8
[M+HCOO]- 492.04984 207.9
[M+CH3COO]- 506.06549 224.6
[M+Na-2H]- 468.02631 198.4
[M]+ 447.05109 198.2
[M]- 447.05219 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.