CID 5275124

1h-tetrazole, 5-[[2-(2-chlorophenyl)-3-methylcyclopropyl]thio]-1-(1-naphthalenyl)-

Structural Information

Molecular Formula
C21H17ClN4S
SMILES
CC1C(C1SC2=NN=NN2C3=CC=CC4=CC=CC=C43)C5=CC=CC=C5Cl
InChI
InChI=1S/C21H17ClN4S/c1-13-19(16-10-4-5-11-17(16)22)20(13)27-21-23-24-25-26(21)18-12-6-8-14-7-2-3-9-15(14)18/h2-13,19-20H,1H3
InChIKey
MJZWKSWGXWCZNT-UHFFFAOYSA-N
Compound name
5-[2-(2-chlorophenyl)-3-methylcyclopropyl]sulfanyl-1-naphthalen-1-yltetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.08624 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.093516 192.8
[M+Na]+ 415.075458 206.9
[M-H]- 391.078964 201.7
[M+NH4]+ 410.120063 198.8
[M+K]+ 431.049398 196.9
[M+H-H2O]+ 375.083500 182.7
[M+HCOO]- 437.084441 204.3
[M+CH3COO]- 451.100091 202.5
[M+Na-2H]- 413.060906 193.0
[M]+ 392.08569142 200.7
[M]- 392.08678858 200.7
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.