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
3
Annotation Hits

0
References

174
Patents

336.1283 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.135576 179.2
[M+Na]+ 359.117518 193.4
[M-H]- 335.121024 189.3
[M+NH4]+ 354.162123 196.8
[M+K]+ 375.091458 181.4
[M+H-H2O]+ 319.125560 173.3
[M+HCOO]- 381.126501 202.4
[M+CH3COO]- 395.142151 211.3
[M+Na-2H]- 357.102966 185.4
[M]+ 336.12775142 187.1
[M]- 336.12884858 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