CID 3068976

Benzimidazole, 6-chloro-2-((p-nitrophenoxy)methyl)-1-((2-thiazolylamino)methyl)-

Structural Information

Molecular Formula
C18H14ClN5O3S
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OCC2=NC3=C(N2CNC4=NC=CS4)C=C(C=C3)Cl
InChI
InChI=1S/C18H14ClN5O3S/c19-12-1-6-15-16(9-12)23(11-21-18-20-7-8-28-18)17(22-15)10-27-14-4-2-13(3-5-14)24(25)26/h1-9H,10-11H2,(H,20,21)
InChIKey
CVBNNJVKMWQLKT-UHFFFAOYSA-N
Compound name
N-[[6-chloro-2-[(4-nitrophenoxy)methyl]benzimidazol-1-yl]methyl]-1,3-thiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.0506 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.05788 191.9
[M+Na]+ 438.03982 200.6
[M-H]- 414.04332 200.3
[M+NH4]+ 433.08442 202.8
[M+K]+ 454.01376 190.2
[M+H-H2O]+ 398.04786 187.2
[M+HCOO]- 460.04880 207.4
[M+CH3COO]- 474.06445 215.5
[M+Na-2H]- 436.02527 196.1
[M]+ 415.05005 197.6
[M]- 415.05115 197.6
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.