CID 3087590

115242-30-3

Structural Information

Molecular Formula
C17H13N5O6S
SMILES
CCN1C(=CN2C3=C(C=CC(=C3)[N+](=O)[O-])N=C2S1(=O)=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C17H13N5O6S/c1-2-20-16(11-3-5-12(6-4-11)21(23)24)10-19-15-9-13(22(25)26)7-8-14(15)18-17(19)29(20,27)28/h3-10H,2H2,1H3
InChIKey
BPVFBPXGWZVCOW-UHFFFAOYSA-N
Compound name
2-ethyl-7-nitro-3-(4-nitrophenyl)-[1,2,5]thiadiazino[5,6-a]benzimidazole 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

415.05865 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.06593 189.2
[M+Na]+ 438.04787 204.3
[M+NH4]+ 433.09247 196.0
[M+K]+ 454.02181 201.4
[M-H]- 414.05137 193.7
[M+Na-2H]- 436.03332 195.8
[M]+ 415.05810 192.9
[M]- 415.05920 192.9
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

patents stripe