CID 16227316

923230-55-1

Structural Information

Molecular Formula
C9H10N4S
SMILES
CN1C=NN=C1SC2=CC=CC=C2N
InChI
InChI=1S/C9H10N4S/c1-13-6-11-12-9(13)14-8-5-3-2-4-7(8)10/h2-6H,10H2,1H3
InChIKey
YLPLMOXPXOYIDQ-UHFFFAOYSA-N
Compound name
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.06262 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.06990 142.1
[M+Na]+ 229.05184 152.8
[M-H]- 205.05534 145.5
[M+NH4]+ 224.09644 159.4
[M+K]+ 245.02578 148.4
[M+H-H2O]+ 189.05988 134.1
[M+HCOO]- 251.06082 160.5
[M+CH3COO]- 265.07647 155.1
[M+Na-2H]- 227.03729 144.9
[M]+ 206.06207 143.2
[M]- 206.06317 143.2
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.