CID 90486650

3-methyl2((3methyl2benzothiazolinylidene)hydrazonomethylazo)benzothiazolium clo4

Structural Information

Molecular Formula
C17H15N6S2
SMILES
CN\1C2=CC=CC=C2S/C1=N\N=C\N=NC3=[N+](C4=CC=CC=C4S3)C
InChI
InChI=1S/C17H15N6S2/c1-22-12-7-3-5-9-14(12)24-16(22)20-18-11-19-21-17-23(2)13-8-4-6-10-15(13)25-17/h3-11H,1-2H3/q+1
InChIKey
HEFACGZSMCDDDM-UHFFFAOYSA-N
Compound name
N-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-N'-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]methanimidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.07996 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.08724 179.9
[M+Na]+ 390.06918 193.5
[M-H]- 366.07268 193.0
[M+NH4]+ 385.11378 198.3
[M+K]+ 406.04312 182.1
[M+H-H2O]+ 350.07722 174.2
[M+HCOO]- 412.07816 204.1
[M+CH3COO]- 426.09381 221.5
[M+Na-2H]- 388.05463 188.9
[M]+ 367.07941 188.9
[M]- 367.08051 188.9
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

No patent data available for this compound.