CID 3078994

Methanone, (2-(((1-methyl-1h-imidazol-2-yl)thio)methyl)-1h-benzimidazol-5-yl)phenyl-, phosphate (1:2)

Structural Information

Molecular Formula
C19H16N4OS
SMILES
CN1C=CN=C1SCC2=NC3=C(N2)C=C(C=C3)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C19H16N4OS/c1-23-10-9-20-19(23)25-12-17-21-15-8-7-14(11-16(15)22-17)18(24)13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,21,22)
InChIKey
HXQJEAFZOWGYHX-UHFFFAOYSA-N
Compound name
[2-[(1-methylimidazol-2-yl)sulfanylmethyl]-3H-benzimidazol-5-yl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.1045 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.11178 180.8
[M+Na]+ 371.09372 192.0
[M-H]- 347.09722 186.9
[M+NH4]+ 366.13832 193.4
[M+K]+ 387.06766 184.7
[M+H-H2O]+ 331.10176 172.1
[M+HCOO]- 393.10270 195.8
[M+CH3COO]- 407.11835 191.4
[M+Na-2H]- 369.07917 180.1
[M]+ 348.10395 185.2
[M]- 348.10505 185.2
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.