CID 5464102

Amocarzine

Structural Information

Molecular Formula
C18H21N5O2S
SMILES
CN1CCN(CC1)C(=S)NC2=CC=C(C=C2)NC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H21N5O2S/c1-21-10-12-22(13-11-21)18(26)20-16-4-2-14(3-5-16)19-15-6-8-17(9-7-15)23(24)25/h2-9,19H,10-13H2,1H3,(H,20,26)
InChIKey
UFLRJROFPAGRPN-UHFFFAOYSA-N
Compound name
4-methyl-N-[4-(4-nitroanilino)phenyl]piperazine-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

38
References

601
Patents

371.1416 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.14888 181.5
[M+Na]+ 394.13082 183.6
[M-H]- 370.13432 187.4
[M+NH4]+ 389.17542 189.1
[M+K]+ 410.10476 173.4
[M+H-H2O]+ 354.13886 175.3
[M+HCOO]- 416.13980 196.0
[M+CH3COO]- 430.15545 213.2
[M+Na-2H]- 392.11627 185.2
[M]+ 371.14105 174.8
[M]- 371.14215 174.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe