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]+ 180.05899 132.8
[M+Na]+ 202.04093 144.8
[M-H]- 178.04443 136.8
[M+NH4]+ 197.08553 155.0
[M+K]+ 218.01487 140.4
[M+H-H2O]+ 162.04897 127.3
[M+HCOO]- 224.04991 154.1
[M+CH3COO]- 238.06556 147.4
[M+Na-2H]- 200.02638 137.1
[M]+ 179.05116 134.2
[M]- 179.05226 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