CID 21504

5407-51-2

Structural Information

Molecular Formula
C7H7N3S
SMILES
C1=CC2=C(C=C1N)SC(=N2)N
InChI
InChI=1S/C7H7N3S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,8H2,(H2,9,10)
InChIKey
HYBCFWFWKXJYFT-UHFFFAOYSA-N
Compound name
1,3-benzothiazole-2,6-diamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

336
Patents

165.03607 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.04335 127.8
[M+Na]+ 188.02529 139.4
[M-H]- 164.02879 131.6
[M+NH4]+ 183.06989 150.2
[M+K]+ 203.99923 135.2
[M+H-H2O]+ 148.03333 122.2
[M+HCOO]- 210.03427 149.5
[M+CH3COO]- 224.04992 142.5
[M+Na-2H]- 186.01074 133.3
[M]+ 165.03552 128.5
[M]- 165.03662 128.5
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

patents stripe