CID 385583

Nsc676880

Structural Information

Molecular Formula
C23H29N6OS
SMILES
CC(=O)N1CC[N+](CC1)(C)CCCCN2C3=C(C=C(C=C3)N=[N+]=[N-])SC4=CC=CC=C42
InChI
InChI=1S/C23H29N6OS/c1-18(30)27-12-15-29(2,16-13-27)14-6-5-11-28-20-7-3-4-8-22(20)31-23-17-19(25-26-24)9-10-21(23)28/h3-4,7-10,17H,5-6,11-16H2,1-2H3/q+1
InChIKey
VDRMUMIOETWFAZ-UHFFFAOYSA-N
Compound name
1-[4-[4-(3-azidophenothiazin-10-yl)butyl]-4-methylpiperazin-4-ium-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.21234 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.21962 198.3
[M+Na]+ 460.20156 200.8
[M-H]- 436.20506 202.8
[M+NH4]+ 455.24616 207.0
[M+K]+ 476.17550 184.2
[M+H-H2O]+ 420.20960 192.8
[M+HCOO]- 482.21054 209.3
[M+CH3COO]- 496.22619 225.8
[M+Na-2H]- 458.18701 206.9
[M]+ 437.21179 192.9
[M]- 437.21289 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

No patent data available for this compound.