CID 3771153

3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]benzaldehyde

Structural Information

Molecular Formula
C14H7N3O5S2
SMILES
C1=CC(=C(C=C1C=O)[N+](=O)[O-])SC2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C14H7N3O5S2/c18-7-8-1-4-12(11(5-8)17(21)22)23-14-15-10-3-2-9(16(19)20)6-13(10)24-14/h1-7H
InChIKey
RIJLHZQEHJVEFT-UHFFFAOYSA-N
Compound name
3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.98273 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.99001 179.2
[M+Na]+ 383.97195 185.8
[M-H]- 359.97545 185.7
[M+NH4]+ 379.01655 191.0
[M+K]+ 399.94589 171.8
[M+H-H2O]+ 343.97999 179.8
[M+HCOO]- 405.98093 194.4
[M+CH3COO]- 419.99658 199.7
[M+Na-2H]- 381.95740 185.7
[M]+ 360.98218 179.4
[M]- 360.98328 179.4
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.