CID 46947529

853950-77-3

Structural Information

Molecular Formula
C14H12N4O3S
SMILES
CC1=C(C=CN=C1C[S@@](=O)C2=NC3=CC=CC=C3N2)[N+](=O)[O-]
InChI
InChI=1S/C14H12N4O3S/c1-9-12(15-7-6-13(9)18(19)20)8-22(21)14-16-10-4-2-3-5-11(10)17-14/h2-7H,8H2,1H3,(H,16,17)/t22-/m1/s1
InChIKey
PSPWSLJRXBXEMQ-JOCHJYFZSA-N
Compound name
2-[(R)-(3-methyl-4-nitropyridin-2-yl)methylsulfinyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

316.06302 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.07030 166.8
[M+Na]+ 339.05224 175.8
[M-H]- 315.05574 170.6
[M+NH4]+ 334.09684 179.0
[M+K]+ 355.02618 165.9
[M+H-H2O]+ 299.06028 162.9
[M+HCOO]- 361.06122 183.0
[M+CH3COO]- 375.07687 195.5
[M+Na-2H]- 337.03769 172.2
[M]+ 316.06247 168.0
[M]- 316.06357 168.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe