CID 103636

Einecs 257-917-6

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

142
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 179.2
[M+Na]+ 359.11752 193.4
[M-H]- 335.12102 189.3
[M+NH4]+ 354.16212 196.8
[M+K]+ 375.09146 181.4
[M+H-H2O]+ 319.12556 173.3
[M+HCOO]- 381.12650 202.4
[M+CH3COO]- 395.14215 211.3
[M+Na-2H]- 357.10297 185.4
[M]+ 336.12775 187.1
[M]- 336.12885 187.1
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