CID 262278

Nsc95731

Structural Information

Molecular Formula
C14H10N2O4S
SMILES
CC(=O)N1C2=C(C=C(C=C2)[N+](=O)[O-])S(=O)C3=CC=CC=C31
InChI
InChI=1S/C14H10N2O4S/c1-9(17)15-11-4-2-3-5-13(11)21(20)14-8-10(16(18)19)6-7-12(14)15/h2-8H,1H3
InChIKey
GJDJLTDKLLALPZ-UHFFFAOYSA-N
Compound name
1-(3-nitro-5-oxophenothiazin-10-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.03613 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.04341 160.6
[M+Na]+ 325.02535 168.7
[M-H]- 301.02885 164.9
[M+NH4]+ 320.06995 175.8
[M+K]+ 340.99929 160.4
[M+H-H2O]+ 285.03339 157.8
[M+HCOO]- 347.03433 175.7
[M+CH3COO]- 361.04998 196.9
[M+Na-2H]- 323.01080 167.3
[M]+ 302.03558 161.6
[M]- 302.03668 161.6
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.