CID 17415

2582-07-2

Structural Information

Molecular Formula
C8H8N4S
SMILES
C1=CC=C2C(=C1)N=C(S2)N=C(N)N
InChI
InChI=1S/C8H8N4S/c9-7(10)12-8-11-5-3-1-2-4-6(5)13-8/h1-4H,(H4,9,10,11,12)
InChIKey
QMHWARSFUCGBJK-UHFFFAOYSA-N
Compound name
2-(1,3-benzothiazol-2-yl)guanidine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

124
Patents

192.04697 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.05425 135.1
[M+Na]+ 215.03619 144.9
[M-H]- 191.03969 139.8
[M+NH4]+ 210.08079 156.4
[M+K]+ 231.01013 141.2
[M+H-H2O]+ 175.04423 128.4
[M+HCOO]- 237.04517 158.1
[M+CH3COO]- 251.06082 149.1
[M+Na-2H]- 213.02164 140.8
[M]+ 192.04642 135.5
[M]- 192.04752 135.5
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