CID 5275054

2-[1-(2,4-dichloro-5-isopropoxy-phenyl)tetrazol-5-yl]sulfanyl-n-(2-nitrophenyl)acetamide

Structural Information

Molecular Formula
C18H16Cl2N6O4S
SMILES
CC(C)OC1=C(C=C(C(=C1)N2C(=NN=N2)SCC(=O)NC3=CC=CC=C3[N+](=O)[O-])Cl)Cl
InChI
InChI=1S/C18H16Cl2N6O4S/c1-10(2)30-16-8-15(11(19)7-12(16)20)25-18(22-23-24-25)31-9-17(27)21-13-5-3-4-6-14(13)26(28)29/h3-8,10H,9H2,1-2H3,(H,21,27)
InChIKey
RLLCPUIDRLRYKT-UHFFFAOYSA-N
Compound name
2-[1-(2,4-dichloro-5-propan-2-yloxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.03308 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.04036 202.9
[M+Na]+ 505.02230 209.0
[M-H]- 481.02580 207.8
[M+NH4]+ 500.06690 207.3
[M+K]+ 520.99624 199.2
[M+H-H2O]+ 465.03034 197.6
[M+HCOO]- 527.03128 208.3
[M+CH3COO]- 541.04693 227.5
[M+Na-2H]- 503.00775 203.4
[M]+ 482.03253 208.3
[M]- 482.03363 208.3
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.