CID 512416

Schembl6311194

Structural Information

Molecular Formula
C14H13N3O3S
SMILES
C=CCN1CCNC(=O)C2=C1C3=C(S2)C=CC(=C3)[N+](=O)[O-]
InChI
InChI=1S/C14H13N3O3S/c1-2-6-16-7-5-15-14(18)13-12(16)10-8-9(17(19)20)3-4-11(10)21-13/h2-4,8H,1,5-7H2,(H,15,18)
InChIKey
LQTPYAPNGUPBHI-UHFFFAOYSA-N
Compound name
9-nitro-1-prop-2-enyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

303.06775 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.07503 169.3
[M+Na]+ 326.05697 176.3
[M-H]- 302.06047 172.7
[M+NH4]+ 321.10157 183.8
[M+K]+ 342.03091 171.0
[M+H-H2O]+ 286.06501 166.9
[M+HCOO]- 348.06595 183.0
[M+CH3COO]- 362.08160 195.5
[M+Na-2H]- 324.04242 172.8
[M]+ 303.06720 166.0
[M]- 303.06830 166.0
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

patents stripe