CID 5275140

2-chloro-n-methyl-n-[2-[1-(1-naphthyl)tetrazol-5-yl]sulfanylethyl]benzamide

Structural Information

Molecular Formula
C21H18ClN5OS
SMILES
CN(CCSC1=NN=NN1C2=CC=CC3=CC=CC=C32)C(=O)C4=CC=CC=C4Cl
InChI
InChI=1S/C21H18ClN5OS/c1-26(20(28)17-10-4-5-11-18(17)22)13-14-29-21-23-24-25-27(21)19-12-6-8-15-7-2-3-9-16(15)19/h2-12H,13-14H2,1H3
InChIKey
PTAXOSLGQOJGJF-UHFFFAOYSA-N
Compound name
2-chloro-N-methyl-N-[2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.09207 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.09935 196.9
[M+Na]+ 446.08129 207.2
[M-H]- 422.08479 204.4
[M+NH4]+ 441.12589 206.0
[M+K]+ 462.05523 199.5
[M+H-H2O]+ 406.08933 186.0
[M+HCOO]- 468.09027 208.3
[M+CH3COO]- 482.10592 206.3
[M+Na-2H]- 444.06674 198.9
[M]+ 423.09152 204.9
[M]- 423.09262 204.9
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.