CID 103636

52435-14-0

Structural Information

Molecular Formula
C18H18N5S
SMILES
CN1C2=CC=CC=C2[N+](=C1C=NN=C3N(C4=CC=CC=C4S3)C)C
InChI
InChI=1S/C18H18N5S/c1-21-13-8-4-5-9-14(13)22(2)17(21)12-19-20-18-23(3)15-10-6-7-11-16(15)24-18/h4-12H,1-3H3/q+1
InChIKey
PUEFDVQYBUEFGQ-UHFFFAOYSA-N
Compound name
N-[(1,3-dimethylbenzimidazol-3-ium-2-yl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

140
Patents

336.1283 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.13558 173.4
[M+Na]+ 359.11752 191.5
[M+NH4]+ 354.16212 183.5
[M+K]+ 375.09146 184.5
[M-H]- 335.12102 181.0
[M+Na-2H]- 357.10297 183.1
[M]+ 336.12775 179.1
[M]- 336.12885 179.1
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