CID 46376

64036-74-4

Structural Information

Molecular Formula
C14H8N4O5S
SMILES
C1=CC(=CC=C1C(=O)NC2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H8N4O5S/c19-13(8-1-3-9(4-2-8)17(20)21)16-14-15-11-6-5-10(18(22)23)7-12(11)24-14/h1-7H,(H,15,16,19)
InChIKey
YBBSIEMORQCPPR-UHFFFAOYSA-N
Compound name
4-nitro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.02155 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.02883 172.4
[M+Na]+ 367.01077 177.5
[M-H]- 343.01427 179.2
[M+NH4]+ 362.05537 184.1
[M+K]+ 382.98471 165.2
[M+H-H2O]+ 327.01881 172.6
[M+HCOO]- 389.01975 193.2
[M+CH3COO]- 403.03540 198.6
[M+Na-2H]- 364.99622 180.9
[M]+ 344.02100 171.1
[M]- 344.02210 171.1
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.