CID 1133000

35435-49-5

Structural Information

Molecular Formula
C8H9N3S
SMILES
CC1=CC2=C(C=C1N)N=C(S2)N
InChI
InChI=1S/C8H9N3S/c1-4-2-7-6(3-5(4)9)11-8(10)12-7/h2-3H,9H2,1H3,(H2,10,11)
InChIKey
RIMRHYSSLBGHNL-UHFFFAOYSA-N
Compound name
6-methyl-1,3-benzothiazole-2,5-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

179.05171 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.058986 132.8
[M+Na]+ 202.040928 144.8
[M-H]- 178.044434 136.8
[M+NH4]+ 197.085533 155.0
[M+K]+ 218.014868 140.4
[M+H-H2O]+ 162.048970 127.3
[M+HCOO]- 224.049911 154.1
[M+CH3COO]- 238.065561 147.4
[M+Na-2H]- 200.026376 137.1
[M]+ 179.05116142 134.2
[M]- 179.05225858 134.2
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

patents stripe