CID 2452109

5-chloro-2-[(4-methyl-4h-1,2,4-triazol-3-yl)sulfanyl]aniline

Structural Information

Molecular Formula
C9H9ClN4S
SMILES
CN1C=NN=C1SC2=C(C=C(C=C2)Cl)N
InChI
InChI=1S/C9H9ClN4S/c1-14-5-12-13-9(14)15-8-3-2-6(10)4-7(8)11/h2-5H,11H2,1H3
InChIKey
ORIABKKRMMFJMW-UHFFFAOYSA-N
Compound name
5-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

240.02365 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.03093 149.0
[M+Na]+ 263.01287 161.0
[M-H]- 239.01637 152.5
[M+NH4]+ 258.05747 165.9
[M+K]+ 278.98681 155.1
[M+H-H2O]+ 223.02091 141.5
[M+HCOO]- 285.02185 162.5
[M+CH3COO]- 299.03750 161.7
[M+Na-2H]- 260.99832 150.4
[M]+ 240.02310 152.1
[M]- 240.02420 152.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.