CID 45051487

853407-13-3

Structural Information

Molecular Formula
C17H11BrN4O3S
SMILES
CN1C2=C(C=C(C=C2)N=CC3=CC=C(O3)[N+](=O)[O-])N=C1C4=CC=C(S4)Br
InChI
InChI=1S/C17H11BrN4O3S/c1-21-13-4-2-10(19-9-11-3-7-16(25-11)22(23)24)8-12(13)20-17(21)14-5-6-15(18)26-14/h2-9H,1H3
InChIKey
DNIMLJASOZSXJX-UHFFFAOYSA-N
Compound name
N-[2-(5-bromothiophen-2-yl)-1-methylbenzimidazol-5-yl]-1-(5-nitrofuran-2-yl)methanimine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.9735 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.98078 188.1
[M+Na]+ 452.96272 202.7
[M-H]- 428.96622 203.7
[M+NH4]+ 448.00732 205.1
[M+K]+ 468.93666 188.6
[M+H-H2O]+ 412.97076 191.8
[M+HCOO]- 474.97170 210.9
[M+CH3COO]- 488.98735 216.6
[M+Na-2H]- 450.94817 192.7
[M]+ 429.97295 214.0
[M]- 429.97405 214.0
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.